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/XBP1-24f879a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa: 1 curr_seq: _CCAGUUUUAGGUCCUUUAGUUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGUUUUAGGUCCUUUAGUUUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 24 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................_ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa: 1 curr_seq: _CCAGUUUUAGGUCCUUUAGUUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGUUUUAGGUCCUUUAGUUUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 24 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................_ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa: 1 curr_seq: _CCAGUUUUAGGUCCUUUAGUUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGUUUUAGGUCCUUUAGUUUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 24 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................_ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa: 1 curr_seq: _CCAGUUUUAGGUCCUUUAGUUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGUUUUAGGUCCUUUAGUUUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 24 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................_ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa: 1 curr_seq: _CCAGUUUUAGGUCCUUUAGUUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGUUUUAGGUCCUUUAGUUUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 24 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................_ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa: 1 curr_seq: _CCAGUUUUAGGUCCUUUAGUUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGUUUUAGGUCCUUUAGUUUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 24 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................_ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa: 1 curr_seq: _CCAGUUUUAGGUCCUUUAGUUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGUUUUAGGUCCUUUAGUUUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 24 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................_ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa: 1 curr_seq: _CCAGUUUUAGGUCCUUUAGUUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGUUUUAGGUCCUUUAGUUUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 24 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................_ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa: 1 curr_seq: _CCAGUUUUAGGUCCUUUAGUUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGUUUUAGGUCCUUUAGUUUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 24 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................_ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/XBP1-24f879a3/inputs/seq.fa: 1 curr_seq: _CCAGUUUUAGGUCCUUUAGUUUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGUUUUAGGUCCUUUAGUUUGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 24 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................_ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -91.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269418 (E_RNA) where: Base-Base interactions energy: -2.010 where: short stacking energy: -2.010 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -91.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269418 (E_RNA) where: Base-Base interactions energy: -2.010 where: short stacking energy: -2.010 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -91.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269418 (E_RNA) where: Base-Base interactions energy: -2.010 where: short stacking energy: -2.010 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -91.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269418 (E_RNA) where: Base-Base interactions energy: -2.010 where: short stacking energy: -2.010 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -91.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269418 (E_RNA) where: Base-Base interactions energy: -2.010 where: short stacking energy: -2.010 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -91.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269418 (E_RNA) where: Base-Base interactions energy: -2.010 where: short stacking energy: -2.010 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -91.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269418 (E_RNA) where: Base-Base interactions energy: -2.010 where: short stacking energy: -2.010 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -91.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269418 (E_RNA) where: Base-Base interactions energy: -2.010 where: short stacking energy: -2.010 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -91.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269418 (E_RNA) where: Base-Base interactions energy: -2.010 where: short stacking energy: -2.010 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -91.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.269418 (E_RNA) where: Base-Base interactions energy: -2.010 where: short stacking energy: -2.010 Base-Backbone interact. energy: -0.000 local terms energy: -89.259556 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -145.182720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.182720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.182720 (E_RNA) where: Base-Base interactions energy: -67.625 where: short stacking energy: -50.110 Base-Backbone interact. energy: -0.217 local terms energy: -77.340822 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -10.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -141.507057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.507057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.507057 (E_RNA) where: Base-Base interactions energy: -62.561 where: short stacking energy: -46.546 Base-Backbone interact. energy: -0.107 local terms energy: -78.838909 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -9.888 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -149.323822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.323822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.323822 (E_RNA) where: Base-Base interactions energy: -66.430 where: short stacking energy: -57.668 Base-Backbone interact. energy: -0.001 local terms energy: -82.892424 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -123.840586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.840586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.840586 (E_RNA) where: Base-Base interactions energy: -55.138 where: short stacking energy: -55.138 Base-Backbone interact. energy: -0.052 local terms energy: -68.650955 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -10.679 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: 2 Temperature: 1.100000 Total energy: -114.690148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.690148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.690148 (E_RNA) where: Base-Base interactions energy: -57.854 where: short stacking energy: -45.949 Base-Backbone interact. energy: -0.447 local terms energy: -56.389541 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -116.626387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.626387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.626387 (E_RNA) where: Base-Base interactions energy: -61.841 where: short stacking energy: -42.581 Base-Backbone interact. energy: -0.122 local terms energy: -54.664163 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -8.769 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -98.939924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.939924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.939924 (E_RNA) where: Base-Base interactions energy: -41.350 where: short stacking energy: -38.767 Base-Backbone interact. energy: -0.202 local terms energy: -57.388108 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -3.229 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -92.378375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.378375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.378375 (E_RNA) where: Base-Base interactions energy: -3.807 where: short stacking energy: -3.807 Base-Backbone interact. energy: -0.000 local terms energy: -88.570865 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -93.670775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.670775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.670775 (E_RNA) where: Base-Base interactions energy: -36.682 where: short stacking energy: -34.175 Base-Backbone interact. energy: -0.108 local terms energy: -56.880148 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -7.498 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -92.601359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.601359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.601359 (E_RNA) where: Base-Base interactions energy: -4.030 where: short stacking energy: -4.030 Base-Backbone interact. energy: -0.000 local terms energy: -88.570865 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -205.428483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.428483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.428483 (E_RNA) where: Base-Base interactions energy: -122.567 where: short stacking energy: -60.508 Base-Backbone interact. energy: -0.318 local terms energy: -82.543142 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -18.109 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -152.436613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.436613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.436613 (E_RNA) where: Base-Base interactions energy: -79.711 where: short stacking energy: -52.181 Base-Backbone interact. energy: -0.530 local terms energy: -72.195404 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -125.700790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.700790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.700790 (E_RNA) where: Base-Base interactions energy: -57.689 where: short stacking energy: -48.007 Base-Backbone interact. energy: -1.544 local terms energy: -66.468075 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -9.988 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -108.949926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.949926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.949926 (E_RNA) where: Base-Base interactions energy: -47.806 where: short stacking energy: -42.186 Base-Backbone interact. energy: -0.086 local terms energy: -61.057990 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -161.620524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.620524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.620524 (E_RNA) where: Base-Base interactions energy: -85.340 where: short stacking energy: -63.290 Base-Backbone interact. energy: -0.489 local terms energy: -75.791817 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -96.997677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.997677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.997677 (E_RNA) where: Base-Base interactions energy: -51.135 where: short stacking energy: -36.028 Base-Backbone interact. energy: 1.095 local terms energy: -46.956996 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -6.986 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -6.320 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -98.539042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.539042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.539042 (E_RNA) where: Base-Base interactions energy: -43.265 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.322 local terms energy: -54.952513 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -7.330 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -101.604251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.604251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.604251 (E_RNA) where: Base-Base interactions energy: -45.323 where: short stacking energy: -29.881 Base-Backbone interact. energy: -0.718 local terms energy: -55.562756 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -11.091 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -92.663078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.663078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.663078 (E_RNA) where: Base-Base interactions energy: -47.513 where: short stacking energy: -35.226 Base-Backbone interact. energy: 0.580 local terms energy: -45.729545 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -10.045 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -83.712545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.712545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.712545 (E_RNA) where: Base-Base interactions energy: -24.485 where: short stacking energy: -23.501 Base-Backbone interact. energy: -0.094 local terms energy: -59.133252 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: 1.281 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -222.490552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.490552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.490552 (E_RNA) where: Base-Base interactions energy: -142.894 where: short stacking energy: -60.028 Base-Backbone interact. energy: -0.268 local terms energy: -79.328950 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -157.365204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.365204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.365204 (E_RNA) where: Base-Base interactions energy: -85.523 where: short stacking energy: -51.482 Base-Backbone interact. energy: -0.244 local terms energy: -71.597614 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -11.595 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -133.518752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.518752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.518752 (E_RNA) where: Base-Base interactions energy: -58.523 where: short stacking energy: -44.603 Base-Backbone interact. energy: -0.036 local terms energy: -74.959572 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -11.491 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -115.878509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.878509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.878509 (E_RNA) where: Base-Base interactions energy: -51.917 where: short stacking energy: -42.416 Base-Backbone interact. energy: -0.198 local terms energy: -63.762778 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -119.252954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.252954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.252954 (E_RNA) where: Base-Base interactions energy: -47.734 where: short stacking energy: -44.053 Base-Backbone interact. energy: -0.058 local terms energy: -71.459998 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -116.341171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.341171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.341171 (E_RNA) where: Base-Base interactions energy: -51.360 where: short stacking energy: -41.025 Base-Backbone interact. energy: -0.106 local terms energy: -64.875266 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -11.519 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -90.267712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.267712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.267712 (E_RNA) where: Base-Base interactions energy: -28.656 where: short stacking energy: -26.330 Base-Backbone interact. energy: -0.105 local terms energy: -61.507325 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: 0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -91.160480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.160480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.160480 (E_RNA) where: Base-Base interactions energy: -38.697 where: short stacking energy: -28.851 Base-Backbone interact. energy: 0.989 local terms energy: -53.452255 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -82.844646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.844646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.844646 (E_RNA) where: Base-Base interactions energy: -35.498 where: short stacking energy: -26.147 Base-Backbone interact. energy: -0.045 local terms energy: -47.301656 where: bonds (distance) C4'-P energy: -2.272 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: 1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -82.240334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.240334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.240334 (E_RNA) where: Base-Base interactions energy: -33.332 where: short stacking energy: -29.053 Base-Backbone interact. energy: -0.192 local terms energy: -48.717132 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -232.359739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.359739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.359739 (E_RNA) where: Base-Base interactions energy: -150.162 where: short stacking energy: -61.187 Base-Backbone interact. energy: -0.060 local terms energy: -82.138042 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -8.902 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: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -180.835602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.835602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.835602 (E_RNA) where: Base-Base interactions energy: -105.610 where: short stacking energy: -53.147 Base-Backbone interact. energy: -0.713 local terms energy: -74.512955 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -14.935 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: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -119.784698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.784698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.784698 (E_RNA) where: Base-Base interactions energy: -55.770 where: short stacking energy: -44.104 Base-Backbone interact. energy: -0.662 local terms energy: -63.352509 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -112.241457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.241457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.241457 (E_RNA) where: Base-Base interactions energy: -42.577 where: short stacking energy: -32.508 Base-Backbone interact. energy: 0.164 local terms energy: -69.829180 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -5.713 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -118.746771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.746771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.746771 (E_RNA) where: Base-Base interactions energy: -46.069 where: short stacking energy: -43.949 Base-Backbone interact. energy: -0.110 local terms energy: -72.567272 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -91.225587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.225587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.225587 (E_RNA) where: Base-Base interactions energy: -44.193 where: short stacking energy: -31.880 Base-Backbone interact. energy: -0.662 local terms energy: -46.370937 where: bonds (distance) C4'-P energy: -8.394 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: 3.456 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -95.350539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.350539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.350539 (E_RNA) where: Base-Base interactions energy: -35.866 where: short stacking energy: -35.010 Base-Backbone interact. energy: -0.056 local terms energy: -59.427911 where: bonds (distance) C4'-P energy: -9.163 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -82.705678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.705678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.705678 (E_RNA) where: Base-Base interactions energy: -33.075 where: short stacking energy: -24.257 Base-Backbone interact. energy: -0.081 local terms energy: -49.549948 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -1.159 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -89.411114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.411114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.411114 (E_RNA) where: Base-Base interactions energy: -36.006 where: short stacking energy: -30.691 Base-Backbone interact. energy: -0.193 local terms energy: -53.212315 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -9.767 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -76.293141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.293141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.293141 (E_RNA) where: Base-Base interactions energy: -20.386 where: short stacking energy: -19.951 Base-Backbone interact. energy: -0.071 local terms energy: -55.836422 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -0.229 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -236.188655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.188655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.188655 (E_RNA) where: Base-Base interactions energy: -155.941 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.147 local terms energy: -80.100343 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -11.938 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -201.801460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.801460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.801460 (E_RNA) where: Base-Base interactions energy: -117.050 where: short stacking energy: -62.841 Base-Backbone interact. energy: -0.437 local terms energy: -84.314750 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -134.704587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.704587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.704587 (E_RNA) where: Base-Base interactions energy: -56.608 where: short stacking energy: -52.731 Base-Backbone interact. energy: -0.217 local terms energy: -77.879466 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -120.611540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.611540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.611540 (E_RNA) where: Base-Base interactions energy: -48.844 where: short stacking energy: -43.330 Base-Backbone interact. energy: -0.085 local terms energy: -71.683205 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -103.370969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.370969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.370969 (E_RNA) where: Base-Base interactions energy: -44.657 where: short stacking energy: -44.657 Base-Backbone interact. energy: -0.206 local terms energy: -58.507537 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -2.410 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: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -98.075844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.075844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.075844 (E_RNA) where: Base-Base interactions energy: -38.882 where: short stacking energy: -27.184 Base-Backbone interact. energy: -0.304 local terms energy: -58.889770 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -103.490346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.490346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.490346 (E_RNA) where: Base-Base interactions energy: -41.355 where: short stacking energy: -40.458 Base-Backbone interact. energy: -0.219 local terms energy: -61.916457 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -95.645940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.645940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.645940 (E_RNA) where: Base-Base interactions energy: -42.980 where: short stacking energy: -26.331 Base-Backbone interact. energy: 0.814 local terms energy: -53.480245 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -1.209 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -95.925239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.925239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.925239 (E_RNA) where: Base-Base interactions energy: -38.757 where: short stacking energy: -38.072 Base-Backbone interact. energy: -0.204 local terms energy: -56.964074 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -10.047 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -3.847 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -78.979791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.979791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.979791 (E_RNA) where: Base-Base interactions energy: -25.906 where: short stacking energy: -21.981 Base-Backbone interact. energy: -1.002 local terms energy: -52.072284 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -0.144 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: 7 Temperature: 0.900000 Total energy: -243.296536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.296536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.296536 (E_RNA) where: Base-Base interactions energy: -155.939 where: short stacking energy: -63.134 Base-Backbone interact. energy: -0.147 local terms energy: -87.210115 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -197.773003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.773003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.773003 (E_RNA) where: Base-Base interactions energy: -121.034 where: short stacking energy: -57.547 Base-Backbone interact. energy: -0.852 local terms energy: -75.887489 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -144.874328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.874328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.874328 (E_RNA) where: Base-Base interactions energy: -76.489 where: short stacking energy: -39.881 Base-Backbone interact. energy: -0.019 local terms energy: -68.365438 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -6.529 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: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -132.941057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.941057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.941057 (E_RNA) where: Base-Base interactions energy: -50.990 where: short stacking energy: -46.967 Base-Backbone interact. energy: -0.021 local terms energy: -81.930091 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -16.192 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: 7 Temperature: 1.100000 Total energy: -118.464220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.464220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.464220 (E_RNA) where: Base-Base interactions energy: -52.595 where: short stacking energy: -31.790 Base-Backbone interact. energy: -0.110 local terms energy: -65.758723 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -94.397277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.397277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.397277 (E_RNA) where: Base-Base interactions energy: -31.217 where: short stacking energy: -28.260 Base-Backbone interact. energy: 0.082 local terms energy: -63.262202 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -108.113079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.113079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.113079 (E_RNA) where: Base-Base interactions energy: -37.311 where: short stacking energy: -32.488 Base-Backbone interact. energy: -0.164 local terms energy: -70.638291 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -105.897058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.897058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.897058 (E_RNA) where: Base-Base interactions energy: -42.432 where: short stacking energy: -34.971 Base-Backbone interact. energy: -0.210 local terms energy: -63.255524 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -10.354 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -82.376176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.376176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.376176 (E_RNA) where: Base-Base interactions energy: -23.259 where: short stacking energy: -18.969 Base-Backbone interact. energy: 0.090 local terms energy: -59.207507 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: 0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -90.205896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.205896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.205896 (E_RNA) where: Base-Base interactions energy: -39.820 where: short stacking energy: -26.003 Base-Backbone interact. energy: -0.105 local terms energy: -50.280854 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -214.629287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.629287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.629287 (E_RNA) where: Base-Base interactions energy: -126.973 where: short stacking energy: -53.577 Base-Backbone interact. energy: -0.169 local terms energy: -87.486684 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -18.558 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -240.206160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.206160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.206160 (E_RNA) where: Base-Base interactions energy: -159.230 where: short stacking energy: -55.956 Base-Backbone interact. energy: -0.041 local terms energy: -80.935104 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -158.392476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.392476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.392476 (E_RNA) where: Base-Base interactions energy: -90.789 where: short stacking energy: -44.970 Base-Backbone interact. energy: -0.113 local terms energy: -67.490503 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -123.738738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.738738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.738738 (E_RNA) where: Base-Base interactions energy: -53.346 where: short stacking energy: -44.588 Base-Backbone interact. energy: -0.181 local terms energy: -70.211885 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -9.871 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: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -111.691231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.691231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.691231 (E_RNA) where: Base-Base interactions energy: -44.476 where: short stacking energy: -39.991 Base-Backbone interact. energy: -0.085 local terms energy: -67.130447 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -113.488189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.488189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.488189 (E_RNA) where: Base-Base interactions energy: -51.223 where: short stacking energy: -51.223 Base-Backbone interact. energy: 0.203 local terms energy: -62.468276 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -7.198 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: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -111.364187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.364187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.364187 (E_RNA) where: Base-Base interactions energy: -44.294 where: short stacking energy: -40.450 Base-Backbone interact. energy: -0.144 local terms energy: -66.926540 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: -7.765 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: 8 Temperature: 1.250000 Total energy: -107.685096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.685096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.685096 (E_RNA) where: Base-Base interactions energy: -44.534 where: short stacking energy: -22.313 Base-Backbone interact. energy: 0.322 local terms energy: -63.473188 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -5.751 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -100.581185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.581185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.581185 (E_RNA) where: Base-Base interactions energy: -39.827 where: short stacking energy: -33.186 Base-Backbone interact. energy: -0.396 local terms energy: -60.358431 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -2.477 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: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -85.672770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.672770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.672770 (E_RNA) where: Base-Base interactions energy: -28.941 where: short stacking energy: -28.844 Base-Backbone interact. energy: -0.324 local terms energy: -56.407558 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -4.925 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -199.491982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.491982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.491982 (E_RNA) where: Base-Base interactions energy: -114.073 where: short stacking energy: -60.755 Base-Backbone interact. energy: -0.270 local terms energy: -85.149106 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -247.789510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.789510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.789510 (E_RNA) where: Base-Base interactions energy: -165.700 where: short stacking energy: -68.303 Base-Backbone interact. energy: -0.567 local terms energy: -81.522509 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -156.539418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.539418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.539418 (E_RNA) where: Base-Base interactions energy: -94.876 where: short stacking energy: -48.885 Base-Backbone interact. energy: 0.749 local terms energy: -62.412776 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -0.681 tors. eta vs tors. theta energy: -9.552 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: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -163.061511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.061511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.061511 (E_RNA) where: Base-Base interactions energy: -90.009 where: short stacking energy: -52.253 Base-Backbone interact. energy: -0.083 local terms energy: -72.969052 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -110.911200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.911200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.911200 (E_RNA) where: Base-Base interactions energy: -50.468 where: short stacking energy: -50.363 Base-Backbone interact. energy: 0.713 local terms energy: -61.155933 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -8.574 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: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -99.750881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.750881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.750881 (E_RNA) where: Base-Base interactions energy: -34.867 where: short stacking energy: -34.867 Base-Backbone interact. energy: -0.144 local terms energy: -64.739193 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -6.699 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: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -93.663011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.663011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.663011 (E_RNA) where: Base-Base interactions energy: -30.783 where: short stacking energy: -28.086 Base-Backbone interact. energy: -0.078 local terms energy: -62.801639 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -97.680045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.680045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.680045 (E_RNA) where: Base-Base interactions energy: -32.099 where: short stacking energy: -28.895 Base-Backbone interact. energy: -0.140 local terms energy: -65.441002 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -107.321341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.321341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.321341 (E_RNA) where: Base-Base interactions energy: -46.976 where: short stacking energy: -34.360 Base-Backbone interact. energy: -0.198 local terms energy: -60.147958 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -7.667 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: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -79.132390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.132390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.132390 (E_RNA) where: Base-Base interactions energy: -26.060 where: short stacking energy: -20.590 Base-Backbone interact. energy: -0.139 local terms energy: -52.933340 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -7.741 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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -262.847462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.847462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.847462 (E_RNA) where: Base-Base interactions energy: -180.242 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.135 local terms energy: -82.469806 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -198.866781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.866781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.866781 (E_RNA) where: Base-Base interactions energy: -119.772 where: short stacking energy: -61.339 Base-Backbone interact. energy: -0.256 local terms energy: -78.838255 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -188.005440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.005440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.005440 (E_RNA) where: Base-Base interactions energy: -115.558 where: short stacking energy: -43.373 Base-Backbone interact. energy: -0.239 local terms energy: -72.208520 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -9.819 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: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -122.282955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.282955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.282955 (E_RNA) where: Base-Base interactions energy: -55.454 where: short stacking energy: -43.054 Base-Backbone interact. energy: -0.187 local terms energy: -66.641198 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -118.632550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.632550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.632550 (E_RNA) where: Base-Base interactions energy: -67.624 where: short stacking energy: -37.300 Base-Backbone interact. energy: -0.445 local terms energy: -50.563053 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -2.912 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -108.861773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.861773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.861773 (E_RNA) where: Base-Base interactions energy: -37.316 where: short stacking energy: -24.496 Base-Backbone interact. energy: -0.111 local terms energy: -71.434606 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -125.558516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.558516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.558516 (E_RNA) where: Base-Base interactions energy: -65.437 where: short stacking energy: -36.038 Base-Backbone interact. energy: -0.738 local terms energy: -59.383810 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -89.250014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.250014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.250014 (E_RNA) where: Base-Base interactions energy: -35.348 where: short stacking energy: -26.199 Base-Backbone interact. energy: -0.233 local terms energy: -53.668875 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: 2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -85.292845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.292845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.292845 (E_RNA) where: Base-Base interactions energy: -25.605 where: short stacking energy: -22.855 Base-Backbone interact. energy: -0.572 local terms energy: -59.116233 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -85.031256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.031256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.031256 (E_RNA) where: Base-Base interactions energy: -33.895 where: short stacking energy: -31.544 Base-Backbone interact. energy: -0.271 local terms energy: -50.865132 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -259.512159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.512159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.512159 (E_RNA) where: Base-Base interactions energy: -171.885 where: short stacking energy: -65.954 Base-Backbone interact. energy: -0.196 local terms energy: -87.431367 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -9.696 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: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -214.907252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.907252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.907252 (E_RNA) where: Base-Base interactions energy: -139.130 where: short stacking energy: -50.333 Base-Backbone interact. energy: -0.228 local terms energy: -75.550024 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -13.308 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -179.199306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.199306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.199306 (E_RNA) where: Base-Base interactions energy: -105.674 where: short stacking energy: -51.680 Base-Backbone interact. energy: -0.258 local terms energy: -73.267030 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -131.097202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.097202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.097202 (E_RNA) where: Base-Base interactions energy: -62.611 where: short stacking energy: -47.610 Base-Backbone interact. energy: -0.206 local terms energy: -68.279647 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -122.889375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.889375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.889375 (E_RNA) where: Base-Base interactions energy: -60.477 where: short stacking energy: -28.921 Base-Backbone interact. energy: -0.406 local terms energy: -62.006617 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -113.605738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.605738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.605738 (E_RNA) where: Base-Base interactions energy: -51.456 where: short stacking energy: -31.814 Base-Backbone interact. energy: -0.941 local terms energy: -61.208652 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -98.895740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.895740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.895740 (E_RNA) where: Base-Base interactions energy: -39.759 where: short stacking energy: -25.780 Base-Backbone interact. energy: -0.076 local terms energy: -59.060155 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -94.661973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.661973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.661973 (E_RNA) where: Base-Base interactions energy: -36.660 where: short stacking energy: -36.660 Base-Backbone interact. energy: -0.030 local terms energy: -57.972329 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -3.721 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: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -86.606608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.606608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.606608 (E_RNA) where: Base-Base interactions energy: -23.470 where: short stacking energy: -17.880 Base-Backbone interact. energy: -0.300 local terms energy: -62.836564 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -0.152 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: 11 Temperature: 1.350000 Total energy: -83.335627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.335627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.335627 (E_RNA) where: Base-Base interactions energy: -26.564 where: short stacking energy: -26.564 Base-Backbone interact. energy: 0.382 local terms energy: -57.153571 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -2.460 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -256.052834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.052834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.052834 (E_RNA) where: Base-Base interactions energy: -179.428 where: short stacking energy: -68.543 Base-Backbone interact. energy: -0.026 local terms energy: -76.599277 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -19.182 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: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -199.758727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.758727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.758727 (E_RNA) where: Base-Base interactions energy: -120.276 where: short stacking energy: -50.151 Base-Backbone interact. energy: -0.086 local terms energy: -79.397158 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -125.565219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.565219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.565219 (E_RNA) where: Base-Base interactions energy: -55.190 where: short stacking energy: -47.403 Base-Backbone interact. energy: -0.202 local terms energy: -70.173860 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -177.098108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.098108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.098108 (E_RNA) where: Base-Base interactions energy: -99.867 where: short stacking energy: -52.695 Base-Backbone interact. energy: 0.049 local terms energy: -77.280116 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -147.870210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.870210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.870210 (E_RNA) where: Base-Base interactions energy: -80.268 where: short stacking energy: -49.983 Base-Backbone interact. energy: -0.022 local terms energy: -67.580025 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -139.830713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.830713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.830713 (E_RNA) where: Base-Base interactions energy: -70.458 where: short stacking energy: -38.465 Base-Backbone interact. energy: -0.176 local terms energy: -69.196496 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -114.036608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.036608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.036608 (E_RNA) where: Base-Base interactions energy: -55.636 where: short stacking energy: -24.951 Base-Backbone interact. energy: 0.346 local terms energy: -58.746880 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: 1.045 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: 12 Temperature: 1.250000 Total energy: -96.888548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.888548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.888548 (E_RNA) where: Base-Base interactions energy: -38.895 where: short stacking energy: -38.895 Base-Backbone interact. energy: -0.293 local terms energy: -57.700027 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -78.016834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.016834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.016834 (E_RNA) where: Base-Base interactions energy: -21.685 where: short stacking energy: -18.128 Base-Backbone interact. energy: -0.046 local terms energy: -56.285918 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -86.129802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.129802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.129802 (E_RNA) where: Base-Base interactions energy: -37.625 where: short stacking energy: -24.310 Base-Backbone interact. energy: -0.177 local terms energy: -48.327993 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: 3.579 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -263.007362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.007362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.007362 (E_RNA) where: Base-Base interactions energy: -171.483 where: short stacking energy: -78.074 Base-Backbone interact. energy: -1.555 local terms energy: -89.969820 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -24.957 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -178.991150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.991150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.991150 (E_RNA) where: Base-Base interactions energy: -100.172 where: short stacking energy: -62.613 Base-Backbone interact. energy: -0.548 local terms energy: -78.271830 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -16.418 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: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -135.155594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.155594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.155594 (E_RNA) where: Base-Base interactions energy: -58.633 where: short stacking energy: -51.124 Base-Backbone interact. energy: -0.484 local terms energy: -76.038556 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -15.425 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: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -152.663896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.663896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.663896 (E_RNA) where: Base-Base interactions energy: -80.833 where: short stacking energy: -48.418 Base-Backbone interact. energy: -0.227 local terms energy: -71.603372 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -6.710 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -181.109617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.109617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.109617 (E_RNA) where: Base-Base interactions energy: -107.200 where: short stacking energy: -51.694 Base-Backbone interact. energy: -0.590 local terms energy: -73.320115 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -9.011 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: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -151.505614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.505614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.505614 (E_RNA) where: Base-Base interactions energy: -84.949 where: short stacking energy: -42.716 Base-Backbone interact. energy: -0.237 local terms energy: -66.320086 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -10.278 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: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -108.098779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.098779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.098779 (E_RNA) where: Base-Base interactions energy: -48.156 where: short stacking energy: -35.376 Base-Backbone interact. energy: 0.051 local terms energy: -59.993822 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -11.924 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: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -94.477820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.477820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.477820 (E_RNA) where: Base-Base interactions energy: -29.944 where: short stacking energy: -29.944 Base-Backbone interact. energy: -0.560 local terms energy: -63.974055 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -8.695 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: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -82.496932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.496932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.496932 (E_RNA) where: Base-Base interactions energy: -26.047 where: short stacking energy: -20.729 Base-Backbone interact. energy: 0.763 local terms energy: -57.213508 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -82.368286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.368286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.368286 (E_RNA) where: Base-Base interactions energy: -31.437 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.107 local terms energy: -50.824177 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -10.403 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -259.074428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.074428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.074428 (E_RNA) where: Base-Base interactions energy: -170.892 where: short stacking energy: -73.018 Base-Backbone interact. energy: -0.251 local terms energy: -87.930905 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -23.117 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -170.984009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.984009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.984009 (E_RNA) where: Base-Base interactions energy: -101.377 where: short stacking energy: -54.188 Base-Backbone interact. energy: -0.252 local terms energy: -69.354773 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -168.238784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.238784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.238784 (E_RNA) where: Base-Base interactions energy: -103.734 where: short stacking energy: -45.728 Base-Backbone interact. energy: -0.063 local terms energy: -64.441291 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -10.674 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: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -109.565649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.565649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.565649 (E_RNA) where: Base-Base interactions energy: -45.991 where: short stacking energy: -36.147 Base-Backbone interact. energy: -0.047 local terms energy: -63.527914 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -174.287550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.287550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.287550 (E_RNA) where: Base-Base interactions energy: -104.517 where: short stacking energy: -51.068 Base-Backbone interact. energy: -0.136 local terms energy: -69.634535 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -11.165 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: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -163.745065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.745065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.745065 (E_RNA) where: Base-Base interactions energy: -90.244 where: short stacking energy: -54.426 Base-Backbone interact. energy: -0.072 local terms energy: -73.429367 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -97.853877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.853877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.853877 (E_RNA) where: Base-Base interactions energy: -39.991 where: short stacking energy: -39.991 Base-Backbone interact. energy: -0.086 local terms energy: -57.777333 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -4.175 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: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -95.121579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.121579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.121579 (E_RNA) where: Base-Base interactions energy: -37.489 where: short stacking energy: -33.809 Base-Backbone interact. energy: -0.938 local terms energy: -56.695211 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -6.714 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -82.121329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.121329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.121329 (E_RNA) where: Base-Base interactions energy: -31.574 where: short stacking energy: -26.195 Base-Backbone interact. energy: 0.726 local terms energy: -51.273171 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -9.734 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -90.605315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.605315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.605315 (E_RNA) where: Base-Base interactions energy: -34.154 where: short stacking energy: -27.829 Base-Backbone interact. energy: -0.370 local terms energy: -56.081477 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -259.085839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.085839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.085839 (E_RNA) where: Base-Base interactions energy: -170.126 where: short stacking energy: -68.847 Base-Backbone interact. energy: -0.001 local terms energy: -88.958641 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -206.115311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.115311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.115311 (E_RNA) where: Base-Base interactions energy: -127.123 where: short stacking energy: -61.483 Base-Backbone interact. energy: -0.382 local terms energy: -78.610679 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -175.233672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.233672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.233672 (E_RNA) where: Base-Base interactions energy: -99.372 where: short stacking energy: -50.424 Base-Backbone interact. energy: -0.142 local terms energy: -75.719897 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -204.988636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.988636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.988636 (E_RNA) where: Base-Base interactions energy: -132.892 where: short stacking energy: -58.268 Base-Backbone interact. energy: -0.016 local terms energy: -72.080320 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -106.514075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.514075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.514075 (E_RNA) where: Base-Base interactions energy: -43.998 where: short stacking energy: -28.684 Base-Backbone interact. energy: -0.754 local terms energy: -61.762105 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -116.549992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.549992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.549992 (E_RNA) where: Base-Base interactions energy: -62.110 where: short stacking energy: -28.361 Base-Backbone interact. energy: -0.404 local terms energy: -54.036417 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -10.443 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -3.947 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: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -135.593130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.593130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.593130 (E_RNA) where: Base-Base interactions energy: -76.177 where: short stacking energy: -46.036 Base-Backbone interact. energy: -1.029 local terms energy: -58.386450 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: -11.723 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: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -93.759409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.759409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.759409 (E_RNA) where: Base-Base interactions energy: -38.665 where: short stacking energy: -29.230 Base-Backbone interact. energy: -0.388 local terms energy: -54.706421 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -4.997 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -99.411582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.411582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.411582 (E_RNA) where: Base-Base interactions energy: -46.070 where: short stacking energy: -18.256 Base-Backbone interact. energy: -0.224 local terms energy: -53.117942 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -1.438 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: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -79.212773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.212773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.212773 (E_RNA) where: Base-Base interactions energy: -25.347 where: short stacking energy: -22.103 Base-Backbone interact. energy: 1.432 local terms energy: -55.297616 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -257.827157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.827157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.827157 (E_RNA) where: Base-Base interactions energy: -167.910 where: short stacking energy: -76.087 Base-Backbone interact. energy: -0.779 local terms energy: -89.138492 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -27.276 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: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -200.817451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.817451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.817451 (E_RNA) where: Base-Base interactions energy: -133.885 where: short stacking energy: -61.229 Base-Backbone interact. energy: -0.788 local terms energy: -66.144196 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -9.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -195.711955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.711955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.711955 (E_RNA) where: Base-Base interactions energy: -119.331 where: short stacking energy: -65.621 Base-Backbone interact. energy: -0.029 local terms energy: -76.352237 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -18.316 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -161.273718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.273718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.273718 (E_RNA) where: Base-Base interactions energy: -93.233 where: short stacking energy: -54.769 Base-Backbone interact. energy: -0.006 local terms energy: -68.034904 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -16.903 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: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -158.730804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.730804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.730804 (E_RNA) where: Base-Base interactions energy: -89.780 where: short stacking energy: -48.472 Base-Backbone interact. energy: -2.006 local terms energy: -66.945356 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -12.338 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: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -104.474704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.474704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.474704 (E_RNA) where: Base-Base interactions energy: -42.903 where: short stacking energy: -26.494 Base-Backbone interact. energy: -1.152 local terms energy: -60.419482 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -133.186054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.186054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.186054 (E_RNA) where: Base-Base interactions energy: -79.891 where: short stacking energy: -42.386 Base-Backbone interact. energy: 1.348 local terms energy: -54.642923 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -96.550248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.550248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.550248 (E_RNA) where: Base-Base interactions energy: -40.535 where: short stacking energy: -33.381 Base-Backbone interact. energy: 3.075 local terms energy: -59.089585 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -9.255 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: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -89.045623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.045623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.045623 (E_RNA) where: Base-Base interactions energy: -29.595 where: short stacking energy: -26.011 Base-Backbone interact. energy: -0.110 local terms energy: -59.341026 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -3.362 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: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -79.494344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.494344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.494344 (E_RNA) where: Base-Base interactions energy: -21.453 where: short stacking energy: -22.353 Base-Backbone interact. energy: -0.019 local terms energy: -58.022671 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -12.844 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: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -255.174939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.174939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.174939 (E_RNA) where: Base-Base interactions energy: -167.143 where: short stacking energy: -71.895 Base-Backbone interact. energy: -0.437 local terms energy: -87.594741 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -212.886332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.886332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.886332 (E_RNA) where: Base-Base interactions energy: -122.677 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.413 local terms energy: -89.796059 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -196.894137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.894137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.894137 (E_RNA) where: Base-Base interactions energy: -120.938 where: short stacking energy: -52.511 Base-Backbone interact. energy: -0.026 local terms energy: -75.931066 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -12.159 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: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -195.509449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.509449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.509449 (E_RNA) where: Base-Base interactions energy: -120.209 where: short stacking energy: -56.940 Base-Backbone interact. energy: -0.026 local terms energy: -75.275303 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -10.305 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: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -162.430697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.430697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.430697 (E_RNA) where: Base-Base interactions energy: -91.154 where: short stacking energy: -43.289 Base-Backbone interact. energy: -1.598 local terms energy: -69.678974 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -134.300265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.300265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.300265 (E_RNA) where: Base-Base interactions energy: -70.833 where: short stacking energy: -31.896 Base-Backbone interact. energy: -0.340 local terms energy: -63.126725 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -2.098 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: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -94.746914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.746914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.746914 (E_RNA) where: Base-Base interactions energy: -35.055 where: short stacking energy: -31.571 Base-Backbone interact. energy: -0.273 local terms energy: -59.418983 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -13.120 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -92.356012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.356012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.356012 (E_RNA) where: Base-Base interactions energy: -32.258 where: short stacking energy: -34.158 Base-Backbone interact. energy: -1.039 local terms energy: -59.058841 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -2.645 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: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -87.299148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.299148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.299148 (E_RNA) where: Base-Base interactions energy: -31.496 where: short stacking energy: -31.496 Base-Backbone interact. energy: 0.384 local terms energy: -56.187143 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -12.944 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: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -78.178301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.178301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.178301 (E_RNA) where: Base-Base interactions energy: -40.130 where: short stacking energy: -21.693 Base-Backbone interact. energy: 0.163 local terms energy: -38.210844 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -9.878 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -4.099 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: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -259.949455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.949455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.949455 (E_RNA) where: Base-Base interactions energy: -182.333 where: short stacking energy: -68.020 Base-Backbone interact. energy: -0.109 local terms energy: -77.507441 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -8.133 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -218.728507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.728507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.728507 (E_RNA) where: Base-Base interactions energy: -126.700 where: short stacking energy: -65.313 Base-Backbone interact. energy: -0.599 local terms energy: -91.428522 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -202.615477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.615477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.615477 (E_RNA) where: Base-Base interactions energy: -125.202 where: short stacking energy: -63.806 Base-Backbone interact. energy: -0.739 local terms energy: -76.674652 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -12.618 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: 18 Temperature: 1.050000 Total energy: -185.243260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.243260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.243260 (E_RNA) where: Base-Base interactions energy: -115.061 where: short stacking energy: -59.466 Base-Backbone interact. energy: -0.112 local terms energy: -70.070387 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -161.214907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.214907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.214907 (E_RNA) where: Base-Base interactions energy: -96.392 where: short stacking energy: -51.676 Base-Backbone interact. energy: 0.156 local terms energy: -64.978831 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -155.740337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.740337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.740337 (E_RNA) where: Base-Base interactions energy: -91.866 where: short stacking energy: -48.733 Base-Backbone interact. energy: 1.964 local terms energy: -65.837540 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -13.742 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -100.543417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.543417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.543417 (E_RNA) where: Base-Base interactions energy: -48.020 where: short stacking energy: -33.824 Base-Backbone interact. energy: 1.553 local terms energy: -54.075605 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -0.103 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: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -86.684290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.684290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.684290 (E_RNA) where: Base-Base interactions energy: -32.314 where: short stacking energy: -32.314 Base-Backbone interact. energy: -0.159 local terms energy: -54.210900 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -10.290 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: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -88.453812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.453812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.453812 (E_RNA) where: Base-Base interactions energy: -31.635 where: short stacking energy: -25.962 Base-Backbone interact. energy: -0.236 local terms energy: -56.583405 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -86.311630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.311630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.311630 (E_RNA) where: Base-Base interactions energy: -24.704 where: short stacking energy: -25.304 Base-Backbone interact. energy: -0.288 local terms energy: -61.318878 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -4.423 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: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -263.195214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.195214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.195214 (E_RNA) where: Base-Base interactions energy: -172.618 where: short stacking energy: -74.957 Base-Backbone interact. energy: -0.672 local terms energy: -89.905241 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -14.537 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -212.485608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.485608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.485608 (E_RNA) where: Base-Base interactions energy: -129.388 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.701 local terms energy: -82.396572 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -208.268288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.268288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.268288 (E_RNA) where: Base-Base interactions energy: -125.684 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.437 local terms energy: -82.147321 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -172.555970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.555970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.555970 (E_RNA) where: Base-Base interactions energy: -95.524 where: short stacking energy: -43.785 Base-Backbone interact. energy: -0.637 local terms energy: -76.394482 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -169.203691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.203691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.203691 (E_RNA) where: Base-Base interactions energy: -99.478 where: short stacking energy: -43.758 Base-Backbone interact. energy: -0.169 local terms energy: -69.557249 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -10.398 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: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -152.552818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.552818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.552818 (E_RNA) where: Base-Base interactions energy: -85.202 where: short stacking energy: -40.348 Base-Backbone interact. energy: -0.130 local terms energy: -67.220755 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -4.838 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: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -109.417218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.417218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.417218 (E_RNA) where: Base-Base interactions energy: -52.011 where: short stacking energy: -39.244 Base-Backbone interact. energy: -0.353 local terms energy: -57.053247 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -94.521360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.521360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.521360 (E_RNA) where: Base-Base interactions energy: -35.690 where: short stacking energy: -27.671 Base-Backbone interact. energy: -0.971 local terms energy: -57.860029 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -10.775 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -83.745419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.745419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.745419 (E_RNA) where: Base-Base interactions energy: -34.827 where: short stacking energy: -26.464 Base-Backbone interact. energy: -0.026 local terms energy: -48.892486 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -1.356 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -82.918835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.918835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.918835 (E_RNA) where: Base-Base interactions energy: -27.878 where: short stacking energy: -27.878 Base-Backbone interact. energy: -0.971 local terms energy: -54.070007 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -263.559486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.559486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.559486 (E_RNA) where: Base-Base interactions energy: -171.631 where: short stacking energy: -71.952 Base-Backbone interact. energy: -0.149 local terms energy: -91.779176 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -23.778 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: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -218.219208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.219208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.219208 (E_RNA) where: Base-Base interactions energy: -131.997 where: short stacking energy: -61.530 Base-Backbone interact. energy: -0.389 local terms energy: -85.833475 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -189.989636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.989636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.989636 (E_RNA) where: Base-Base interactions energy: -115.921 where: short stacking energy: -63.333 Base-Backbone interact. energy: -0.491 local terms energy: -73.577254 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -10.980 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: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -203.880305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.880305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.880305 (E_RNA) where: Base-Base interactions energy: -124.196 where: short stacking energy: -58.535 Base-Backbone interact. energy: -0.018 local terms energy: -79.665892 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -177.369007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.369007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.369007 (E_RNA) where: Base-Base interactions energy: -117.199 where: short stacking energy: -49.372 Base-Backbone interact. energy: -0.197 local terms energy: -59.972915 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -153.710723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.710723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.710723 (E_RNA) where: Base-Base interactions energy: -92.539 where: short stacking energy: -45.313 Base-Backbone interact. energy: -0.082 local terms energy: -61.090602 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -10.453 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: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -93.716196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.716196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.716196 (E_RNA) where: Base-Base interactions energy: -35.759 where: short stacking energy: -28.256 Base-Backbone interact. energy: -0.242 local terms energy: -57.715438 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: 2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -97.991839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.991839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.991839 (E_RNA) where: Base-Base interactions energy: -34.368 where: short stacking energy: -31.584 Base-Backbone interact. energy: 0.345 local terms energy: -63.968240 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -7.282 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: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -88.437622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.437622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.437622 (E_RNA) where: Base-Base interactions energy: -30.703 where: short stacking energy: -24.222 Base-Backbone interact. energy: -0.001 local terms energy: -57.733378 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: 1.234 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -82.132816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.132816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.132816 (E_RNA) where: Base-Base interactions energy: -25.051 where: short stacking energy: -24.004 Base-Backbone interact. energy: 1.440 local terms energy: -58.521769 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -260.850147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.850147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.850147 (E_RNA) where: Base-Base interactions energy: -167.396 where: short stacking energy: -68.333 Base-Backbone interact. energy: -0.170 local terms energy: -93.284626 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -209.874135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.874135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.874135 (E_RNA) where: Base-Base interactions energy: -123.120 where: short stacking energy: -66.919 Base-Backbone interact. energy: -0.944 local terms energy: -85.810476 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -20.950 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -188.129613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.129613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.129613 (E_RNA) where: Base-Base interactions energy: -111.373 where: short stacking energy: -64.225 Base-Backbone interact. energy: -0.625 local terms energy: -76.131739 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -15.971 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: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -197.328531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.328531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.328531 (E_RNA) where: Base-Base interactions energy: -120.207 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.263 local terms energy: -76.858388 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -14.813 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: 21 Temperature: 1.100000 Total energy: -176.134966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.134966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.134966 (E_RNA) where: Base-Base interactions energy: -106.783 where: short stacking energy: -48.538 Base-Backbone interact. energy: -1.362 local terms energy: -67.990325 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -151.995618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.995618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.995618 (E_RNA) where: Base-Base interactions energy: -91.852 where: short stacking energy: -51.031 Base-Backbone interact. energy: -0.427 local terms energy: -59.716713 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -94.385291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.385291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.385291 (E_RNA) where: Base-Base interactions energy: -25.919 where: short stacking energy: -25.919 Base-Backbone interact. energy: -0.237 local terms energy: -68.229305 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -100.132162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.132162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.132162 (E_RNA) where: Base-Base interactions energy: -37.769 where: short stacking energy: -36.300 Base-Backbone interact. energy: -0.107 local terms energy: -62.255329 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -96.838397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.838397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.838397 (E_RNA) where: Base-Base interactions energy: -36.003 where: short stacking energy: -36.003 Base-Backbone interact. energy: -0.094 local terms energy: -60.741025 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -80.167299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.167299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.167299 (E_RNA) where: Base-Base interactions energy: -26.819 where: short stacking energy: -22.086 Base-Backbone interact. energy: -0.265 local terms energy: -53.083370 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -266.618638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.618638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.618638 (E_RNA) where: Base-Base interactions energy: -177.659 where: short stacking energy: -70.706 Base-Backbone interact. energy: -0.093 local terms energy: -88.866636 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -22.628 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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -206.568172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.568172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.568172 (E_RNA) where: Base-Base interactions energy: -118.361 where: short stacking energy: -63.056 Base-Backbone interact. energy: -0.107 local terms energy: -88.100181 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.019 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -195.983292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.983292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.983292 (E_RNA) where: Base-Base interactions energy: -118.849 where: short stacking energy: -60.340 Base-Backbone interact. energy: -0.061 local terms energy: -77.073693 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -175.819363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.819363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.819363 (E_RNA) where: Base-Base interactions energy: -106.563 where: short stacking energy: -44.153 Base-Backbone interact. energy: -0.225 local terms energy: -69.031373 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -6.003 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: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -166.919381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.919381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.919381 (E_RNA) where: Base-Base interactions energy: -94.291 where: short stacking energy: -55.663 Base-Backbone interact. energy: -0.062 local terms energy: -72.565821 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -161.220144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.220144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.220144 (E_RNA) where: Base-Base interactions energy: -91.243 where: short stacking energy: -44.862 Base-Backbone interact. energy: -0.907 local terms energy: -69.069952 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -94.133521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.133521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.133521 (E_RNA) where: Base-Base interactions energy: -46.217 where: short stacking energy: -18.683 Base-Backbone interact. energy: -0.941 local terms energy: -46.976068 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: 7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -92.592384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.592384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.592384 (E_RNA) where: Base-Base interactions energy: -52.804 where: short stacking energy: -28.252 Base-Backbone interact. energy: -0.193 local terms energy: -39.595558 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -0.690 tors. eta vs tors. theta energy: 0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -83.913077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.913077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.913077 (E_RNA) where: Base-Base interactions energy: -31.496 where: short stacking energy: -18.792 Base-Backbone interact. energy: 0.703 local terms energy: -53.120611 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -2.459 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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -84.142590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.142590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.142590 (E_RNA) where: Base-Base interactions energy: -33.070 where: short stacking energy: -22.935 Base-Backbone interact. energy: -0.112 local terms energy: -50.960672 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -9.206 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: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -260.633426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.633426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.633426 (E_RNA) where: Base-Base interactions energy: -170.132 where: short stacking energy: -67.249 Base-Backbone interact. energy: -0.164 local terms energy: -90.337930 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -196.578089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.578089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.578089 (E_RNA) where: Base-Base interactions energy: -121.779 where: short stacking energy: -42.260 Base-Backbone interact. energy: -0.098 local terms energy: -74.701258 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -10.759 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: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -205.729177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.729177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.729177 (E_RNA) where: Base-Base interactions energy: -123.091 where: short stacking energy: -69.426 Base-Backbone interact. energy: -0.082 local terms energy: -82.555908 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -150.252353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.252353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.252353 (E_RNA) where: Base-Base interactions energy: -79.288 where: short stacking energy: -40.842 Base-Backbone interact. energy: -0.228 local terms energy: -70.736857 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -167.194707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.194707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.194707 (E_RNA) where: Base-Base interactions energy: -102.596 where: short stacking energy: -52.762 Base-Backbone interact. energy: -0.185 local terms energy: -64.413480 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -12.368 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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -181.723364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.723364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.723364 (E_RNA) where: Base-Base interactions energy: -103.765 where: short stacking energy: -51.466 Base-Backbone interact. energy: -0.291 local terms energy: -77.666919 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -104.591651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.591651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.591651 (E_RNA) where: Base-Base interactions energy: -44.814 where: short stacking energy: -25.203 Base-Backbone interact. energy: -0.380 local terms energy: -59.398189 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -94.094591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.094591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.094591 (E_RNA) where: Base-Base interactions energy: -33.581 where: short stacking energy: -29.569 Base-Backbone interact. energy: 0.294 local terms energy: -60.808391 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -90.639998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.639998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.639998 (E_RNA) where: Base-Base interactions energy: -36.019 where: short stacking energy: -36.019 Base-Backbone interact. energy: 0.062 local terms energy: -54.682983 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -81.424218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.424218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.424218 (E_RNA) where: Base-Base interactions energy: -29.353 where: short stacking energy: -22.329 Base-Backbone interact. energy: -0.304 local terms energy: -51.766567 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -5.610 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -262.849557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.849557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.849557 (E_RNA) where: Base-Base interactions energy: -178.873 where: short stacking energy: -69.820 Base-Backbone interact. energy: -0.125 local terms energy: -83.851773 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -12.896 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -212.270703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.270703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.270703 (E_RNA) where: Base-Base interactions energy: -124.846 where: short stacking energy: -63.280 Base-Backbone interact. energy: -1.656 local terms energy: -85.769482 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -17.832 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: 24 Temperature: 1.000000 Total energy: -191.204722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.204722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.204722 (E_RNA) where: Base-Base interactions energy: -116.367 where: short stacking energy: -57.039 Base-Backbone interact. energy: -0.098 local terms energy: -74.738825 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -15.412 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: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -167.666944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.666944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.666944 (E_RNA) where: Base-Base interactions energy: -84.386 where: short stacking energy: -49.177 Base-Backbone interact. energy: -0.105 local terms energy: -83.175519 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -14.818 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: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -170.586303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.586303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.586303 (E_RNA) where: Base-Base interactions energy: -102.402 where: short stacking energy: -52.643 Base-Backbone interact. energy: -0.095 local terms energy: -68.088470 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -8.257 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: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -172.433930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.433930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.433930 (E_RNA) where: Base-Base interactions energy: -100.899 where: short stacking energy: -51.969 Base-Backbone interact. energy: -0.071 local terms energy: -71.464362 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -9.136 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: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -94.126921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.126921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.126921 (E_RNA) where: Base-Base interactions energy: -37.600 where: short stacking energy: -35.810 Base-Backbone interact. energy: -0.601 local terms energy: -55.926584 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -2.079 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -86.660966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.660966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.660966 (E_RNA) where: Base-Base interactions energy: -33.703 where: short stacking energy: -22.936 Base-Backbone interact. energy: 0.111 local terms energy: -53.068180 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: 4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -112.799272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.799272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.799272 (E_RNA) where: Base-Base interactions energy: -55.172 where: short stacking energy: -29.385 Base-Backbone interact. energy: 1.020 local terms energy: -58.647029 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -15.085 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: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -87.306739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.306739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.306739 (E_RNA) where: Base-Base interactions energy: -40.152 where: short stacking energy: -27.619 Base-Backbone interact. energy: 3.465 local terms energy: -50.619525 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: 3.888 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: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -265.792704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.792704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.792704 (E_RNA) where: Base-Base interactions energy: -183.720 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.112 local terms energy: -81.960076 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -23.411 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -205.429639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.429639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.429639 (E_RNA) where: Base-Base interactions energy: -132.697 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.414 local terms energy: -72.319012 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -210.631544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.631544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.631544 (E_RNA) where: Base-Base interactions energy: -131.047 where: short stacking energy: -69.346 Base-Backbone interact. energy: -0.274 local terms energy: -79.311348 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -174.637808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.637808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.637808 (E_RNA) where: Base-Base interactions energy: -90.811 where: short stacking energy: -55.386 Base-Backbone interact. energy: -0.322 local terms energy: -83.504999 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -15.184 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -150.754694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.754694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.754694 (E_RNA) where: Base-Base interactions energy: -80.283 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.156 local terms energy: -70.315408 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -11.489 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: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -178.181075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.181075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.181075 (E_RNA) where: Base-Base interactions energy: -99.780 where: short stacking energy: -51.780 Base-Backbone interact. energy: -0.562 local terms energy: -77.838734 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -106.563727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.563727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.563727 (E_RNA) where: Base-Base interactions energy: -44.118 where: short stacking energy: -24.360 Base-Backbone interact. energy: -0.062 local terms energy: -62.383276 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -137.486375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.486375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.486375 (E_RNA) where: Base-Base interactions energy: -73.898 where: short stacking energy: -31.882 Base-Backbone interact. energy: 2.850 local terms energy: -66.438664 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -5.462 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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -101.098273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.098273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.098273 (E_RNA) where: Base-Base interactions energy: -47.081 where: short stacking energy: -29.904 Base-Backbone interact. energy: -0.159 local terms energy: -53.858384 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -3.455 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: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -76.611192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.611192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.611192 (E_RNA) where: Base-Base interactions energy: -22.165 where: short stacking energy: -18.452 Base-Backbone interact. energy: -0.134 local terms energy: -54.311828 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: 3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -260.023082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.023082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.023082 (E_RNA) where: Base-Base interactions energy: -170.947 where: short stacking energy: -69.057 Base-Backbone interact. energy: -0.121 local terms energy: -88.955082 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -14.524 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -203.000464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.000464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.000464 (E_RNA) where: Base-Base interactions energy: -124.976 where: short stacking energy: -62.853 Base-Backbone interact. energy: -1.132 local terms energy: -76.891621 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -195.566691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.566691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.566691 (E_RNA) where: Base-Base interactions energy: -117.804 where: short stacking energy: -61.424 Base-Backbone interact. energy: -0.070 local terms energy: -77.692011 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -174.720605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.720605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.720605 (E_RNA) where: Base-Base interactions energy: -104.856 where: short stacking energy: -51.443 Base-Backbone interact. energy: -1.630 local terms energy: -68.234546 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -191.981929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.981929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.981929 (E_RNA) where: Base-Base interactions energy: -114.153 where: short stacking energy: -50.880 Base-Backbone interact. energy: -0.417 local terms energy: -77.411631 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -146.403723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.403723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.403723 (E_RNA) where: Base-Base interactions energy: -74.493 where: short stacking energy: -31.189 Base-Backbone interact. energy: -0.034 local terms energy: -71.875810 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -140.557301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.557301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.557301 (E_RNA) where: Base-Base interactions energy: -77.202 where: short stacking energy: -48.453 Base-Backbone interact. energy: -0.076 local terms energy: -63.278556 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -73.836862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.836862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.836862 (E_RNA) where: Base-Base interactions energy: -22.885 where: short stacking energy: -19.186 Base-Backbone interact. energy: -0.475 local terms energy: -50.477186 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: 1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -87.226197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.226197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.226197 (E_RNA) where: Base-Base interactions energy: -36.072 where: short stacking energy: -36.072 Base-Backbone interact. energy: -0.103 local terms energy: -51.051022 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -85.785434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.785434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.785434 (E_RNA) where: Base-Base interactions energy: -27.631 where: short stacking energy: -27.511 Base-Backbone interact. energy: -0.366 local terms energy: -57.788692 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: 2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -262.344017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.344017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.344017 (E_RNA) where: Base-Base interactions energy: -170.029 where: short stacking energy: -75.520 Base-Backbone interact. energy: -0.342 local terms energy: -91.973690 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -205.246322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.246322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.246322 (E_RNA) where: Base-Base interactions energy: -121.512 where: short stacking energy: -67.978 Base-Backbone interact. energy: -0.668 local terms energy: -83.066454 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -221.288940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.288940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.288940 (E_RNA) where: Base-Base interactions energy: -137.616 where: short stacking energy: -69.672 Base-Backbone interact. energy: 0.136 local terms energy: -83.808764 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -206.910201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.910201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.910201 (E_RNA) where: Base-Base interactions energy: -127.685 where: short stacking energy: -62.525 Base-Backbone interact. energy: -0.212 local terms energy: -79.013093 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -159.682584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.682584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.682584 (E_RNA) where: Base-Base interactions energy: -93.726 where: short stacking energy: -48.734 Base-Backbone interact. energy: -1.145 local terms energy: -64.811540 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -11.156 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: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -155.373856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.373856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.373856 (E_RNA) where: Base-Base interactions energy: -88.758 where: short stacking energy: -48.821 Base-Backbone interact. energy: -0.383 local terms energy: -66.233227 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -103.038989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.038989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.038989 (E_RNA) where: Base-Base interactions energy: -32.822 where: short stacking energy: -32.822 Base-Backbone interact. energy: -0.233 local terms energy: -69.983703 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -89.992490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.992490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.992490 (E_RNA) where: Base-Base interactions energy: -28.429 where: short stacking energy: -28.429 Base-Backbone interact. energy: -0.320 local terms energy: -61.242552 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -3.493 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -87.586114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.586114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.586114 (E_RNA) where: Base-Base interactions energy: -30.211 where: short stacking energy: -27.099 Base-Backbone interact. energy: -0.015 local terms energy: -57.359307 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: 1.009 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: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -87.472748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.472748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.472748 (E_RNA) where: Base-Base interactions energy: -38.828 where: short stacking energy: -35.247 Base-Backbone interact. energy: -0.196 local terms energy: -48.448785 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -5.734 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -256.308503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.308503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.308503 (E_RNA) where: Base-Base interactions energy: -169.898 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.191 local terms energy: -86.219446 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -23.686 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: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -210.419248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.419248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.419248 (E_RNA) where: Base-Base interactions energy: -125.607 where: short stacking energy: -64.873 Base-Backbone interact. energy: -0.147 local terms energy: -84.666169 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -207.629805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.629805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.629805 (E_RNA) where: Base-Base interactions energy: -130.328 where: short stacking energy: -64.718 Base-Backbone interact. energy: -0.554 local terms energy: -76.747584 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -226.966435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.966435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.966435 (E_RNA) where: Base-Base interactions energy: -144.989 where: short stacking energy: -62.266 Base-Backbone interact. energy: 0.670 local terms energy: -82.647758 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -155.200406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.200406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.200406 (E_RNA) where: Base-Base interactions energy: -89.140 where: short stacking energy: -43.481 Base-Backbone interact. energy: -1.171 local terms energy: -64.888687 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -151.037184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.037184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.037184 (E_RNA) where: Base-Base interactions energy: -92.073 where: short stacking energy: -53.876 Base-Backbone interact. energy: 0.693 local terms energy: -59.656564 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -3.035 tors. eta vs tors. theta energy: -9.810 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: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -86.828465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.828465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.828465 (E_RNA) where: Base-Base interactions energy: -28.431 where: short stacking energy: -25.218 Base-Backbone interact. energy: 3.251 local terms energy: -61.648597 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -11.958 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: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -95.714563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.714563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.714563 (E_RNA) where: Base-Base interactions energy: -36.589 where: short stacking energy: -36.589 Base-Backbone interact. energy: -0.387 local terms energy: -58.738978 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -3.197 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: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -92.986624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.986624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.986624 (E_RNA) where: Base-Base interactions energy: -36.754 where: short stacking energy: -28.634 Base-Backbone interact. energy: -0.085 local terms energy: -56.147047 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -10.696 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -86.089430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.089430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.089430 (E_RNA) where: Base-Base interactions energy: -25.683 where: short stacking energy: -25.783 Base-Backbone interact. energy: -0.388 local terms energy: -60.018897 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -254.770452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.770452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.770452 (E_RNA) where: Base-Base interactions energy: -167.656 where: short stacking energy: -65.755 Base-Backbone interact. energy: -0.108 local terms energy: -87.005614 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -210.031526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.031526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.031526 (E_RNA) where: Base-Base interactions energy: -125.101 where: short stacking energy: -57.630 Base-Backbone interact. energy: -0.092 local terms energy: -84.838866 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -204.803767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.803767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.803767 (E_RNA) where: Base-Base interactions energy: -129.163 where: short stacking energy: -62.420 Base-Backbone interact. energy: -0.314 local terms energy: -75.326315 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -19.721 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: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -220.231388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.231388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.231388 (E_RNA) where: Base-Base interactions energy: -147.217 where: short stacking energy: -51.619 Base-Backbone interact. energy: -0.306 local terms energy: -72.708423 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -13.031 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -160.211633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.211633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.211633 (E_RNA) where: Base-Base interactions energy: -94.281 where: short stacking energy: -52.607 Base-Backbone interact. energy: -0.184 local terms energy: -65.745902 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -9.689 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -140.457649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.457649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.457649 (E_RNA) where: Base-Base interactions energy: -76.823 where: short stacking energy: -36.488 Base-Backbone interact. energy: 0.188 local terms energy: -63.822169 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -100.609119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.609119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.609119 (E_RNA) where: Base-Base interactions energy: -40.808 where: short stacking energy: -38.354 Base-Backbone interact. energy: -0.074 local terms energy: -59.727300 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -91.552460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.552460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.552460 (E_RNA) where: Base-Base interactions energy: -32.787 where: short stacking energy: -26.310 Base-Backbone interact. energy: 0.507 local terms energy: -59.272387 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -86.804315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.804315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.804315 (E_RNA) where: Base-Base interactions energy: -42.217 where: short stacking energy: -34.717 Base-Backbone interact. energy: -0.113 local terms energy: -44.473730 where: bonds (distance) C4'-P energy: -7.539 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -4.274 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -83.959131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.959131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.959131 (E_RNA) where: Base-Base interactions energy: -27.092 where: short stacking energy: -26.947 Base-Backbone interact. energy: -0.185 local terms energy: -56.682060 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -258.905619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.905619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.905619 (E_RNA) where: Base-Base interactions energy: -174.852 where: short stacking energy: -75.434 Base-Backbone interact. energy: -0.011 local terms energy: -84.042958 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -217.553057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.553057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.553057 (E_RNA) where: Base-Base interactions energy: -132.904 where: short stacking energy: -62.142 Base-Backbone interact. energy: -0.134 local terms energy: -84.514737 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -9.267 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -224.465844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.465844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.465844 (E_RNA) where: Base-Base interactions energy: -145.135 where: short stacking energy: -59.695 Base-Backbone interact. energy: 0.054 local terms energy: -79.385258 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -177.264222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.264222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.264222 (E_RNA) where: Base-Base interactions energy: -101.359 where: short stacking energy: -47.741 Base-Backbone interact. energy: 3.215 local terms energy: -79.120164 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -14.032 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: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -161.829026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.829026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.829026 (E_RNA) where: Base-Base interactions energy: -95.245 where: short stacking energy: -47.246 Base-Backbone interact. energy: -0.223 local terms energy: -66.361418 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -7.572 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: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -156.423253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.423253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.423253 (E_RNA) where: Base-Base interactions energy: -87.797 where: short stacking energy: -56.454 Base-Backbone interact. energy: -0.086 local terms energy: -68.539730 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -12.819 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: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -99.487562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.487562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.487562 (E_RNA) where: Base-Base interactions energy: -41.420 where: short stacking energy: -35.517 Base-Backbone interact. energy: -0.322 local terms energy: -57.745107 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -5.464 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: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -88.138864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.138864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.138864 (E_RNA) where: Base-Base interactions energy: -25.923 where: short stacking energy: -25.543 Base-Backbone interact. energy: -0.469 local terms energy: -61.747761 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -12.006 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: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -90.123014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.123014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.123014 (E_RNA) where: Base-Base interactions energy: -34.191 where: short stacking energy: -34.191 Base-Backbone interact. energy: -0.176 local terms energy: -55.756117 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -82.665044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.665044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.665044 (E_RNA) where: Base-Base interactions energy: -28.399 where: short stacking energy: -28.399 Base-Backbone interact. energy: -0.125 local terms energy: -54.140546 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -262.403435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.403435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.403435 (E_RNA) where: Base-Base interactions energy: -182.281 where: short stacking energy: -77.800 Base-Backbone interact. energy: -0.039 local terms energy: -80.083568 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -21.207 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: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -207.390461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.390461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.390461 (E_RNA) where: Base-Base interactions energy: -124.759 where: short stacking energy: -57.149 Base-Backbone interact. energy: -0.192 local terms energy: -82.439273 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -13.395 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -210.268636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.268636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.268636 (E_RNA) where: Base-Base interactions energy: -134.920 where: short stacking energy: -54.050 Base-Backbone interact. energy: -0.981 local terms energy: -74.367015 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -154.419424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.419424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.419424 (E_RNA) where: Base-Base interactions energy: -89.546 where: short stacking energy: -38.685 Base-Backbone interact. energy: -0.235 local terms energy: -64.638318 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -7.569 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: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -182.560975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.560975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.560975 (E_RNA) where: Base-Base interactions energy: -117.175 where: short stacking energy: -57.840 Base-Backbone interact. energy: -0.109 local terms energy: -65.277195 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -157.163864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.163864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.163864 (E_RNA) where: Base-Base interactions energy: -98.979 where: short stacking energy: -45.098 Base-Backbone interact. energy: 2.246 local terms energy: -60.431534 where: bonds (distance) C4'-P energy: -9.142 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -13.453 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: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -112.819815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.819815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.819815 (E_RNA) where: Base-Base interactions energy: -41.324 where: short stacking energy: -41.324 Base-Backbone interact. energy: -0.048 local terms energy: -71.447718 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -89.752628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.752628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.752628 (E_RNA) where: Base-Base interactions energy: -33.420 where: short stacking energy: -32.976 Base-Backbone interact. energy: 2.119 local terms energy: -58.452132 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -86.261711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.261711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.261711 (E_RNA) where: Base-Base interactions energy: -30.715 where: short stacking energy: -30.715 Base-Backbone interact. energy: -0.256 local terms energy: -55.290701 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -74.976711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.976711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.976711 (E_RNA) where: Base-Base interactions energy: -26.594 where: short stacking energy: -26.449 Base-Backbone interact. energy: -0.344 local terms energy: -48.039262 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -269.190850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.190850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.190850 (E_RNA) where: Base-Base interactions energy: -178.789 where: short stacking energy: -76.627 Base-Backbone interact. energy: -0.159 local terms energy: -90.242089 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -215.587344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.587344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.587344 (E_RNA) where: Base-Base interactions energy: -133.058 where: short stacking energy: -64.010 Base-Backbone interact. energy: -0.138 local terms energy: -82.391559 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -18.466 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: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -209.127725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.127725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.127725 (E_RNA) where: Base-Base interactions energy: -131.333 where: short stacking energy: -58.357 Base-Backbone interact. energy: -0.709 local terms energy: -77.085742 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -164.527591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.527591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.527591 (E_RNA) where: Base-Base interactions energy: -96.701 where: short stacking energy: -57.786 Base-Backbone interact. energy: -0.227 local terms energy: -67.599386 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -16.397 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: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -181.308788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.308788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.308788 (E_RNA) where: Base-Base interactions energy: -108.700 where: short stacking energy: -45.388 Base-Backbone interact. energy: -0.076 local terms energy: -72.533000 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -17.752 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: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -155.608306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.608306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.608306 (E_RNA) where: Base-Base interactions energy: -83.150 where: short stacking energy: -45.596 Base-Backbone interact. energy: -0.551 local terms energy: -71.907122 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -12.630 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -158.096463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.096463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.096463 (E_RNA) where: Base-Base interactions energy: -85.007 where: short stacking energy: -48.567 Base-Backbone interact. energy: -0.094 local terms energy: -72.994589 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -14.671 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -109.321236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.321236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.321236 (E_RNA) where: Base-Base interactions energy: -47.373 where: short stacking energy: -43.323 Base-Backbone interact. energy: -0.190 local terms energy: -61.758795 where: bonds (distance) C4'-P energy: -8.940 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -87.167877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.167877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.167877 (E_RNA) where: Base-Base interactions energy: -29.337 where: short stacking energy: -21.449 Base-Backbone interact. energy: -0.540 local terms energy: -57.290908 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -91.548681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.548681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.548681 (E_RNA) where: Base-Base interactions energy: -35.899 where: short stacking energy: -35.899 Base-Backbone interact. energy: -0.099 local terms energy: -55.550712 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -258.841775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.841775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.841775 (E_RNA) where: Base-Base interactions energy: -170.340 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.015 local terms energy: -88.486250 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -221.826798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.826798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.826798 (E_RNA) where: Base-Base interactions energy: -144.362 where: short stacking energy: -55.483 Base-Backbone interact. energy: 1.791 local terms energy: -79.255836 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -204.871502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.871502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.871502 (E_RNA) where: Base-Base interactions energy: -121.898 where: short stacking energy: -65.456 Base-Backbone interact. energy: -0.212 local terms energy: -82.761797 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -190.179734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.179734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.179734 (E_RNA) where: Base-Base interactions energy: -111.375 where: short stacking energy: -49.286 Base-Backbone interact. energy: -1.529 local terms energy: -77.275658 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -16.644 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -173.231399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.231399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.231399 (E_RNA) where: Base-Base interactions energy: -101.366 where: short stacking energy: -56.556 Base-Backbone interact. energy: 0.150 local terms energy: -72.016209 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -140.019625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.019625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.019625 (E_RNA) where: Base-Base interactions energy: -78.660 where: short stacking energy: -43.438 Base-Backbone interact. energy: -0.215 local terms energy: -61.144356 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -6.255 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: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -137.089368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.089368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.089368 (E_RNA) where: Base-Base interactions energy: -77.867 where: short stacking energy: -47.254 Base-Backbone interact. energy: -0.161 local terms energy: -59.061586 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -93.336854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.336854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.336854 (E_RNA) where: Base-Base interactions energy: -34.767 where: short stacking energy: -32.536 Base-Backbone interact. energy: -0.108 local terms energy: -58.461545 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -82.431304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.431304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.431304 (E_RNA) where: Base-Base interactions energy: -31.203 where: short stacking energy: -24.515 Base-Backbone interact. energy: 0.131 local terms energy: -51.359812 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -6.032 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: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -79.925074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.925074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.925074 (E_RNA) where: Base-Base interactions energy: -28.536 where: short stacking energy: -18.163 Base-Backbone interact. energy: -0.125 local terms energy: -51.264566 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -3.596 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: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -269.246906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.246906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.246906 (E_RNA) where: Base-Base interactions energy: -187.968 where: short stacking energy: -80.438 Base-Backbone interact. energy: -0.355 local terms energy: -80.923575 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -231.918660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.918660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.918660 (E_RNA) where: Base-Base interactions energy: -149.888 where: short stacking energy: -60.637 Base-Backbone interact. energy: -0.481 local terms energy: -81.549967 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -19.701 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: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -196.979048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.979048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.979048 (E_RNA) where: Base-Base interactions energy: -118.197 where: short stacking energy: -63.184 Base-Backbone interact. energy: -0.633 local terms energy: -78.148823 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -17.113 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: 34 Temperature: 1.050000 Total energy: -196.328395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.328395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.328395 (E_RNA) where: Base-Base interactions energy: -122.841 where: short stacking energy: -57.560 Base-Backbone interact. energy: 0.257 local terms energy: -73.744185 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -17.788 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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -148.093074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.093074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.093074 (E_RNA) where: Base-Base interactions energy: -70.687 where: short stacking energy: -41.161 Base-Backbone interact. energy: -0.024 local terms energy: -77.382579 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -7.946 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: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -156.292072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.292072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.292072 (E_RNA) where: Base-Base interactions energy: -89.846 where: short stacking energy: -54.759 Base-Backbone interact. energy: -0.227 local terms energy: -66.218695 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -11.566 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -98.527654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.527654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.527654 (E_RNA) where: Base-Base interactions energy: -39.180 where: short stacking energy: -34.233 Base-Backbone interact. energy: -0.121 local terms energy: -59.226453 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -2.174 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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -136.935098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.935098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.935098 (E_RNA) where: Base-Base interactions energy: -76.338 where: short stacking energy: -39.566 Base-Backbone interact. energy: -2.562 local terms energy: -58.034912 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -79.253506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.253506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.253506 (E_RNA) where: Base-Base interactions energy: -26.225 where: short stacking energy: -21.648 Base-Backbone interact. energy: 1.202 local terms energy: -54.230913 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: 4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -91.562056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.562056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.562056 (E_RNA) where: Base-Base interactions energy: -43.532 where: short stacking energy: -26.618 Base-Backbone interact. energy: 3.568 local terms energy: -51.598169 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: 1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -271.401555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.401555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.401555 (E_RNA) where: Base-Base interactions energy: -190.351 where: short stacking energy: -76.634 Base-Backbone interact. energy: -0.011 local terms energy: -81.039389 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -23.430 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: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -231.976674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.976674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.976674 (E_RNA) where: Base-Base interactions energy: -142.849 where: short stacking energy: -51.591 Base-Backbone interact. energy: -0.404 local terms energy: -88.723675 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -14.726 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -194.870395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.870395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.870395 (E_RNA) where: Base-Base interactions energy: -116.433 where: short stacking energy: -65.446 Base-Backbone interact. energy: -0.704 local terms energy: -77.732716 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -189.905255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.905255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.905255 (E_RNA) where: Base-Base interactions energy: -113.476 where: short stacking energy: -63.238 Base-Backbone interact. energy: -0.182 local terms energy: -76.247265 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -12.963 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: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -139.120546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.120546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.120546 (E_RNA) where: Base-Base interactions energy: -73.795 where: short stacking energy: -49.012 Base-Backbone interact. energy: -1.067 local terms energy: -64.259218 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -100.946304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.946304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.946304 (E_RNA) where: Base-Base interactions energy: -39.724 where: short stacking energy: -38.651 Base-Backbone interact. energy: -0.864 local terms energy: -60.358016 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -7.556 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: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -137.454092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.454092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.454092 (E_RNA) where: Base-Base interactions energy: -77.631 where: short stacking energy: -42.390 Base-Backbone interact. energy: 1.618 local terms energy: -61.440959 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -83.160627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.160627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.160627 (E_RNA) where: Base-Base interactions energy: -28.277 where: short stacking energy: -28.277 Base-Backbone interact. energy: -0.032 local terms energy: -54.851897 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -114.778146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.778146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.778146 (E_RNA) where: Base-Base interactions energy: -63.330 where: short stacking energy: -35.156 Base-Backbone interact. energy: -0.257 local terms energy: -51.191406 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -85.964603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.964603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.964603 (E_RNA) where: Base-Base interactions energy: -43.222 where: short stacking energy: -22.041 Base-Backbone interact. energy: 1.403 local terms energy: -44.145824 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -6.535 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -260.201149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.201149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.201149 (E_RNA) where: Base-Base interactions energy: -178.126 where: short stacking energy: -73.270 Base-Backbone interact. energy: -0.004 local terms energy: -82.071006 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -235.290877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.290877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.290877 (E_RNA) where: Base-Base interactions energy: -156.382 where: short stacking energy: -61.710 Base-Backbone interact. energy: -0.227 local terms energy: -78.682262 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -19.494 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: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -198.949010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.949010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.949010 (E_RNA) where: Base-Base interactions energy: -123.494 where: short stacking energy: -59.348 Base-Backbone interact. energy: -0.721 local terms energy: -74.733724 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -7.977 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -174.435529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.435529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.435529 (E_RNA) where: Base-Base interactions energy: -99.264 where: short stacking energy: -50.975 Base-Backbone interact. energy: -0.964 local terms energy: -74.207513 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -114.310971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.310971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.310971 (E_RNA) where: Base-Base interactions energy: -56.924 where: short stacking energy: -31.499 Base-Backbone interact. energy: 2.748 local terms energy: -60.135044 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -109.780697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.780697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.780697 (E_RNA) where: Base-Base interactions energy: -45.311 where: short stacking energy: -41.290 Base-Backbone interact. energy: -0.148 local terms energy: -64.321646 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -8.064 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: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -164.956722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.956722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.956722 (E_RNA) where: Base-Base interactions energy: -93.750 where: short stacking energy: -48.007 Base-Backbone interact. energy: -0.175 local terms energy: -71.031731 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -10.753 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: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -92.369632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.369632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.369632 (E_RNA) where: Base-Base interactions energy: -28.044 where: short stacking energy: -23.229 Base-Backbone interact. energy: -0.099 local terms energy: -64.226429 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -108.140542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.140542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.140542 (E_RNA) where: Base-Base interactions energy: -45.629 where: short stacking energy: -29.134 Base-Backbone interact. energy: -0.252 local terms energy: -62.259132 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -7.603 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: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -91.857836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.857836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.857836 (E_RNA) where: Base-Base interactions energy: -23.488 where: short stacking energy: -21.165 Base-Backbone interact. energy: -0.251 local terms energy: -68.118904 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -265.143189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.143189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.143189 (E_RNA) where: Base-Base interactions energy: -178.380 where: short stacking energy: -81.380 Base-Backbone interact. energy: -0.006 local terms energy: -86.756605 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -206.521804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.521804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.521804 (E_RNA) where: Base-Base interactions energy: -122.079 where: short stacking energy: -63.316 Base-Backbone interact. energy: -0.836 local terms energy: -83.606620 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -230.279611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.279611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.279611 (E_RNA) where: Base-Base interactions energy: -152.820 where: short stacking energy: -58.449 Base-Backbone interact. energy: 0.182 local terms energy: -77.641374 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -131.962073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.962073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.962073 (E_RNA) where: Base-Base interactions energy: -65.717 where: short stacking energy: -44.499 Base-Backbone interact. energy: 0.175 local terms energy: -66.419402 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -8.631 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -168.975450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.975450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.975450 (E_RNA) where: Base-Base interactions energy: -94.731 where: short stacking energy: -44.415 Base-Backbone interact. energy: -0.108 local terms energy: -74.136325 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -8.892 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: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -106.222703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.222703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.222703 (E_RNA) where: Base-Base interactions energy: -40.868 where: short stacking energy: -39.531 Base-Backbone interact. energy: -0.148 local terms energy: -65.207426 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -11.891 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -102.425714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.425714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.425714 (E_RNA) where: Base-Base interactions energy: -37.652 where: short stacking energy: -35.019 Base-Backbone interact. energy: -0.006 local terms energy: -64.767820 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -6.741 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: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -93.979710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.979710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.979710 (E_RNA) where: Base-Base interactions energy: -39.172 where: short stacking energy: -39.172 Base-Backbone interact. energy: -0.122 local terms energy: -54.686064 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -81.230604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.230604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.230604 (E_RNA) where: Base-Base interactions energy: -26.199 where: short stacking energy: -25.236 Base-Backbone interact. energy: -0.473 local terms energy: -54.558608 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -101.681412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.681412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.681412 (E_RNA) where: Base-Base interactions energy: -46.591 where: short stacking energy: -30.978 Base-Backbone interact. energy: -0.557 local terms energy: -54.533567 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -218.533088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.533088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.533088 (E_RNA) where: Base-Base interactions energy: -136.565 where: short stacking energy: -64.132 Base-Backbone interact. energy: -0.656 local terms energy: -81.312229 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -12.016 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: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -257.385431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.385431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.385431 (E_RNA) where: Base-Base interactions energy: -173.220 where: short stacking energy: -78.079 Base-Backbone interact. energy: -0.006 local terms energy: -84.159753 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -230.701460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.701460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.701460 (E_RNA) where: Base-Base interactions energy: -148.992 where: short stacking energy: -58.080 Base-Backbone interact. energy: -0.503 local terms energy: -81.206556 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -198.379109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.379109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.379109 (E_RNA) where: Base-Base interactions energy: -127.143 where: short stacking energy: -55.578 Base-Backbone interact. energy: 1.597 local terms energy: -72.833223 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -185.506403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.506403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.506403 (E_RNA) where: Base-Base interactions energy: -109.696 where: short stacking energy: -55.053 Base-Backbone interact. energy: -0.089 local terms energy: -75.722054 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -14.538 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: 38 Temperature: 1.150000 Total energy: -102.735872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.735872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.735872 (E_RNA) where: Base-Base interactions energy: -46.040 where: short stacking energy: -34.431 Base-Backbone interact. energy: -0.108 local terms energy: -56.588292 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -3.853 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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -110.101703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.101703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.101703 (E_RNA) where: Base-Base interactions energy: -44.292 where: short stacking energy: -39.617 Base-Backbone interact. energy: -0.271 local terms energy: -65.539095 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -92.670506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.670506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.670506 (E_RNA) where: Base-Base interactions energy: -27.358 where: short stacking energy: -24.047 Base-Backbone interact. energy: -0.524 local terms energy: -64.788537 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -3.918 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: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -89.202094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.202094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.202094 (E_RNA) where: Base-Base interactions energy: -29.284 where: short stacking energy: -25.261 Base-Backbone interact. energy: -1.237 local terms energy: -58.680666 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -80.315349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.315349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.315349 (E_RNA) where: Base-Base interactions energy: -29.972 where: short stacking energy: -21.132 Base-Backbone interact. energy: 0.207 local terms energy: -50.550645 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -5.319 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: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -215.509344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.509344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.509344 (E_RNA) where: Base-Base interactions energy: -134.745 where: short stacking energy: -60.711 Base-Backbone interact. energy: -0.367 local terms energy: -80.397426 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -16.160 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: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -264.583218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.583218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.583218 (E_RNA) where: Base-Base interactions energy: -178.105 where: short stacking energy: -84.625 Base-Backbone interact. energy: -0.003 local terms energy: -86.475674 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -25.694 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -223.961875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.961875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.961875 (E_RNA) where: Base-Base interactions energy: -147.430 where: short stacking energy: -53.364 Base-Backbone interact. energy: -0.718 local terms energy: -75.814068 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -194.694016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.694016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.694016 (E_RNA) where: Base-Base interactions energy: -115.150 where: short stacking energy: -57.260 Base-Backbone interact. energy: -0.141 local terms energy: -79.402841 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -18.884 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -196.209760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.209760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.209760 (E_RNA) where: Base-Base interactions energy: -125.564 where: short stacking energy: -49.133 Base-Backbone interact. energy: 1.871 local terms energy: -72.517180 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -105.251834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.251834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.251834 (E_RNA) where: Base-Base interactions energy: -42.094 where: short stacking energy: -39.713 Base-Backbone interact. energy: -0.010 local terms energy: -63.147801 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -94.354814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.354814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.354814 (E_RNA) where: Base-Base interactions energy: -37.729 where: short stacking energy: -37.138 Base-Backbone interact. energy: -0.223 local terms energy: -56.402665 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -2.271 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -95.910601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.910601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.910601 (E_RNA) where: Base-Base interactions energy: -38.500 where: short stacking energy: -34.510 Base-Backbone interact. energy: -0.162 local terms energy: -57.249383 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -5.909 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: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -90.861472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.861472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.861472 (E_RNA) where: Base-Base interactions energy: -37.365 where: short stacking energy: -35.811 Base-Backbone interact. energy: 0.066 local terms energy: -53.562089 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -83.845342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.845342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.845342 (E_RNA) where: Base-Base interactions energy: -31.758 where: short stacking energy: -29.450 Base-Backbone interact. energy: -0.049 local terms energy: -52.038148 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -3.252 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -259.643330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.643330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.643330 (E_RNA) where: Base-Base interactions energy: -167.913 where: short stacking energy: -78.994 Base-Backbone interact. energy: -0.038 local terms energy: -91.693169 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -22.479 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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -207.972258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.972258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.972258 (E_RNA) where: Base-Base interactions energy: -131.549 where: short stacking energy: -60.474 Base-Backbone interact. energy: -1.124 local terms energy: -75.298760 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -16.770 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: 40 Temperature: 1.000000 Total energy: -224.452791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.452791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.452791 (E_RNA) where: Base-Base interactions energy: -140.420 where: short stacking energy: -50.074 Base-Backbone interact. energy: 0.287 local terms energy: -84.319312 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -194.494495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.494495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.494495 (E_RNA) where: Base-Base interactions energy: -116.390 where: short stacking energy: -56.486 Base-Backbone interact. energy: -1.152 local terms energy: -76.952172 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -186.188174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.188174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.188174 (E_RNA) where: Base-Base interactions energy: -119.550 where: short stacking energy: -44.378 Base-Backbone interact. energy: -0.797 local terms energy: -65.841227 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -9.877 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: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -92.489500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.489500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.489500 (E_RNA) where: Base-Base interactions energy: -37.463 where: short stacking energy: -35.453 Base-Backbone interact. energy: -0.252 local terms energy: -54.774205 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -108.358139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.358139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.358139 (E_RNA) where: Base-Base interactions energy: -50.102 where: short stacking energy: -42.961 Base-Backbone interact. energy: -0.366 local terms energy: -57.889978 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -90.193199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.193199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.193199 (E_RNA) where: Base-Base interactions energy: -23.982 where: short stacking energy: -23.046 Base-Backbone interact. energy: -0.290 local terms energy: -65.921216 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -84.192608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.192608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.192608 (E_RNA) where: Base-Base interactions energy: -28.978 where: short stacking energy: -17.669 Base-Backbone interact. energy: -0.042 local terms energy: -55.172513 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -8.701 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -88.485954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.485954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.485954 (E_RNA) where: Base-Base interactions energy: -29.022 where: short stacking energy: -29.022 Base-Backbone interact. energy: -0.146 local terms energy: -59.317369 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -263.160802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.160802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.160802 (E_RNA) where: Base-Base interactions energy: -177.120 where: short stacking energy: -79.522 Base-Backbone interact. energy: -0.007 local terms energy: -86.033648 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -233.248641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.248641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.248641 (E_RNA) where: Base-Base interactions energy: -162.688 where: short stacking energy: -63.565 Base-Backbone interact. energy: -0.618 local terms energy: -69.941919 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -5.746 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -213.082320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.082320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.082320 (E_RNA) where: Base-Base interactions energy: -137.419 where: short stacking energy: -66.521 Base-Backbone interact. energy: -0.173 local terms energy: -75.490619 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -174.316922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.316922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.316922 (E_RNA) where: Base-Base interactions energy: -100.033 where: short stacking energy: -53.325 Base-Backbone interact. energy: 0.066 local terms energy: -74.350004 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -11.813 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -175.317022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.317022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.317022 (E_RNA) where: Base-Base interactions energy: -101.404 where: short stacking energy: -47.381 Base-Backbone interact. energy: 0.418 local terms energy: -74.330756 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -13.397 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -102.094412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.094412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.094412 (E_RNA) where: Base-Base interactions energy: -35.510 where: short stacking energy: -34.663 Base-Backbone interact. energy: -0.045 local terms energy: -66.539415 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -4.688 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -103.952764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.952764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.952764 (E_RNA) where: Base-Base interactions energy: -53.188 where: short stacking energy: -40.340 Base-Backbone interact. energy: 0.692 local terms energy: -51.457126 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -6.199 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: 41 Temperature: 1.250000 Total energy: -98.425334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.425334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.425334 (E_RNA) where: Base-Base interactions energy: -42.054 where: short stacking energy: -40.930 Base-Backbone interact. energy: -0.260 local terms energy: -56.110959 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -9.716 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -83.395425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.395425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.395425 (E_RNA) where: Base-Base interactions energy: -27.565 where: short stacking energy: -26.696 Base-Backbone interact. energy: -1.421 local terms energy: -54.409647 where: bonds (distance) C4'-P energy: -10.540 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: 1.009 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: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -86.642108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.642108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.642108 (E_RNA) where: Base-Base interactions energy: -29.975 where: short stacking energy: -29.975 Base-Backbone interact. energy: -0.224 local terms energy: -56.442577 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -7.313 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -262.188076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.188076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.188076 (E_RNA) where: Base-Base interactions energy: -168.874 where: short stacking energy: -77.480 Base-Backbone interact. energy: 0.260 local terms energy: -93.573765 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -237.178196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.178196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.178196 (E_RNA) where: Base-Base interactions energy: -160.375 where: short stacking energy: -62.432 Base-Backbone interact. energy: 1.895 local terms energy: -78.698636 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -19.472 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -205.245594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.245594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.245594 (E_RNA) where: Base-Base interactions energy: -123.466 where: short stacking energy: -65.863 Base-Backbone interact. energy: -0.043 local terms energy: -81.736318 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -5.969 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: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -171.095862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.095862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.095862 (E_RNA) where: Base-Base interactions energy: -103.147 where: short stacking energy: -49.484 Base-Backbone interact. energy: -1.560 local terms energy: -66.388479 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -7.557 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: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -185.086133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.086133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.086133 (E_RNA) where: Base-Base interactions energy: -117.692 where: short stacking energy: -62.354 Base-Backbone interact. energy: -0.157 local terms energy: -67.237607 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -98.066962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.066962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.066962 (E_RNA) where: Base-Base interactions energy: -41.263 where: short stacking energy: -32.368 Base-Backbone interact. energy: -1.466 local terms energy: -55.338301 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -4.351 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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -94.458141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.458141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.458141 (E_RNA) where: Base-Base interactions energy: -36.485 where: short stacking energy: -17.460 Base-Backbone interact. energy: -0.435 local terms energy: -57.537188 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -103.660414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.660414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.660414 (E_RNA) where: Base-Base interactions energy: -33.882 where: short stacking energy: -33.250 Base-Backbone interact. energy: -0.251 local terms energy: -69.527321 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -81.178457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.178457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.178457 (E_RNA) where: Base-Base interactions energy: -23.912 where: short stacking energy: -20.418 Base-Backbone interact. energy: -0.169 local terms energy: -57.096986 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: 0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -77.827616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.827616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.827616 (E_RNA) where: Base-Base interactions energy: -31.511 where: short stacking energy: -29.786 Base-Backbone interact. energy: -0.129 local terms energy: -46.187549 where: bonds (distance) C4'-P energy: -6.778 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: 0.444 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: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -255.314201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.314201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.314201 (E_RNA) where: Base-Base interactions energy: -172.471 where: short stacking energy: -73.053 Base-Backbone interact. energy: -0.395 local terms energy: -82.447882 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -24.349 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: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -229.167461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.167461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.167461 (E_RNA) where: Base-Base interactions energy: -146.828 where: short stacking energy: -63.280 Base-Backbone interact. energy: -0.235 local terms energy: -82.104244 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -211.754673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.754673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.754673 (E_RNA) where: Base-Base interactions energy: -131.849 where: short stacking energy: -69.329 Base-Backbone interact. energy: -0.039 local terms energy: -79.867640 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -23.584 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: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -205.080581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.080581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.080581 (E_RNA) where: Base-Base interactions energy: -137.125 where: short stacking energy: -51.386 Base-Backbone interact. energy: -0.369 local terms energy: -67.586160 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -10.820 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: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -178.985878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.985878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.985878 (E_RNA) where: Base-Base interactions energy: -95.189 where: short stacking energy: -48.366 Base-Backbone interact. energy: -0.468 local terms energy: -83.328652 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -15.383 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: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -113.928406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.928406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.928406 (E_RNA) where: Base-Base interactions energy: -56.810 where: short stacking energy: -43.951 Base-Backbone interact. energy: -0.178 local terms energy: -56.940106 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -3.183 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -99.558996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.558996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.558996 (E_RNA) where: Base-Base interactions energy: -38.665 where: short stacking energy: -35.820 Base-Backbone interact. energy: -0.042 local terms energy: -60.851833 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -3.807 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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -80.777064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.777064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.777064 (E_RNA) where: Base-Base interactions energy: -28.610 where: short stacking energy: -23.951 Base-Backbone interact. energy: -0.575 local terms energy: -51.592106 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -87.095033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.095033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.095033 (E_RNA) where: Base-Base interactions energy: -28.380 where: short stacking energy: -28.363 Base-Backbone interact. energy: -0.163 local terms energy: -58.552116 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -82.792771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.792771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.792771 (E_RNA) where: Base-Base interactions energy: -24.213 where: short stacking energy: -24.213 Base-Backbone interact. energy: 0.425 local terms energy: -59.004323 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -11.278 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: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -258.524884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.524884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.524884 (E_RNA) where: Base-Base interactions energy: -171.140 where: short stacking energy: -74.262 Base-Backbone interact. energy: -0.009 local terms energy: -87.376656 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -226.584692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.584692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.584692 (E_RNA) where: Base-Base interactions energy: -148.371 where: short stacking energy: -58.063 Base-Backbone interact. energy: -0.732 local terms energy: -77.482189 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -9.024 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -212.234586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.234586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.234586 (E_RNA) where: Base-Base interactions energy: -135.277 where: short stacking energy: -60.856 Base-Backbone interact. energy: -0.286 local terms energy: -76.670991 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -221.726262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.726262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.726262 (E_RNA) where: Base-Base interactions energy: -139.789 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.010 local terms energy: -81.927115 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -17.936 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: 44 Temperature: 1.100000 Total energy: -208.232887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.232887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.232887 (E_RNA) where: Base-Base interactions energy: -140.919 where: short stacking energy: -57.378 Base-Backbone interact. energy: -0.453 local terms energy: -66.861467 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -16.110 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: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -100.938263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.938263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.938263 (E_RNA) where: Base-Base interactions energy: -45.444 where: short stacking energy: -26.628 Base-Backbone interact. energy: -0.079 local terms energy: -55.415618 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -11.510 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -0.582 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: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -98.094087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.094087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.094087 (E_RNA) where: Base-Base interactions energy: -42.209 where: short stacking energy: -29.417 Base-Backbone interact. energy: -0.027 local terms energy: -55.858563 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -91.423354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.423354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.423354 (E_RNA) where: Base-Base interactions energy: -33.929 where: short stacking energy: -24.235 Base-Backbone interact. energy: -0.152 local terms energy: -57.342440 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -83.994360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.994360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.994360 (E_RNA) where: Base-Base interactions energy: -25.544 where: short stacking energy: -17.112 Base-Backbone interact. energy: -0.060 local terms energy: -58.389781 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -79.327563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.327563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.327563 (E_RNA) where: Base-Base interactions energy: -29.839 where: short stacking energy: -29.750 Base-Backbone interact. energy: 0.069 local terms energy: -49.557040 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: 0.737 tors. eta vs tors. theta energy: -2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -264.200010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.200010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.200010 (E_RNA) where: Base-Base interactions energy: -171.362 where: short stacking energy: -73.797 Base-Backbone interact. energy: -0.899 local terms energy: -91.938561 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -246.135558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.135558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.135558 (E_RNA) where: Base-Base interactions energy: -161.626 where: short stacking energy: -59.374 Base-Backbone interact. energy: -0.478 local terms energy: -84.030960 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -204.243055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.243055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.243055 (E_RNA) where: Base-Base interactions energy: -122.255 where: short stacking energy: -55.931 Base-Backbone interact. energy: 0.689 local terms energy: -82.677195 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -223.485170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.485170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.485170 (E_RNA) where: Base-Base interactions energy: -144.469 where: short stacking energy: -61.838 Base-Backbone interact. energy: -0.003 local terms energy: -79.012650 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -219.829540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.829540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.829540 (E_RNA) where: Base-Base interactions energy: -141.666 where: short stacking energy: -63.156 Base-Backbone interact. energy: -0.727 local terms energy: -77.437053 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -95.900478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.900478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.900478 (E_RNA) where: Base-Base interactions energy: -42.486 where: short stacking energy: -36.763 Base-Backbone interact. energy: -0.127 local terms energy: -53.287471 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: 2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -140.903779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.903779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.903779 (E_RNA) where: Base-Base interactions energy: -81.016 where: short stacking energy: -46.038 Base-Backbone interact. energy: -0.183 local terms energy: -59.704667 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -1.052 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: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -93.471483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.471483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.471483 (E_RNA) where: Base-Base interactions energy: -34.937 where: short stacking energy: -22.405 Base-Backbone interact. energy: -0.125 local terms energy: -58.409396 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -8.161 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -96.505656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.505656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.505656 (E_RNA) where: Base-Base interactions energy: -45.357 where: short stacking energy: -25.142 Base-Backbone interact. energy: 0.328 local terms energy: -51.476966 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -10.801 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -4.252 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: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -87.570325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.570325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.570325 (E_RNA) where: Base-Base interactions energy: -35.461 where: short stacking energy: -25.391 Base-Backbone interact. energy: -0.490 local terms energy: -51.619000 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -8.732 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -238.716346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.716346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.716346 (E_RNA) where: Base-Base interactions energy: -157.211 where: short stacking energy: -57.331 Base-Backbone interact. energy: -0.624 local terms energy: -80.881042 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -12.403 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: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -251.662611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.662611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.662611 (E_RNA) where: Base-Base interactions energy: -167.263 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.295 local terms energy: -84.103880 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -205.378643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.378643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.378643 (E_RNA) where: Base-Base interactions energy: -121.570 where: short stacking energy: -58.047 Base-Backbone interact. energy: -0.715 local terms energy: -83.094061 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -199.149120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.149120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.149120 (E_RNA) where: Base-Base interactions energy: -123.341 where: short stacking energy: -52.426 Base-Backbone interact. energy: 0.384 local terms energy: -76.191771 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -201.520389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.520389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.520389 (E_RNA) where: Base-Base interactions energy: -127.347 where: short stacking energy: -54.673 Base-Backbone interact. energy: -0.376 local terms energy: -73.797106 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -115.322432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.322432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.322432 (E_RNA) where: Base-Base interactions energy: -54.518 where: short stacking energy: -49.146 Base-Backbone interact. energy: -0.049 local terms energy: -60.755961 where: bonds (distance) C4'-P energy: -6.324 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -11.306 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: 46 Temperature: 1.200000 Total energy: -108.830321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.830321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.830321 (E_RNA) where: Base-Base interactions energy: -51.644 where: short stacking energy: -32.453 Base-Backbone interact. energy: -0.468 local terms energy: -56.718246 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -7.400 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -130.177288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.177288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.177288 (E_RNA) where: Base-Base interactions energy: -70.429 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.651 local terms energy: -59.096572 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -99.184294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.184294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.184294 (E_RNA) where: Base-Base interactions energy: -40.385 where: short stacking energy: -26.707 Base-Backbone interact. energy: -0.239 local terms energy: -58.560438 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -80.306669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.306669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.306669 (E_RNA) where: Base-Base interactions energy: -27.311 where: short stacking energy: -27.055 Base-Backbone interact. energy: -0.029 local terms energy: -52.967031 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -245.730597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.730597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.730597 (E_RNA) where: Base-Base interactions energy: -163.948 where: short stacking energy: -64.235 Base-Backbone interact. energy: 0.175 local terms energy: -81.956895 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -7.859 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -207.318051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.318051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.318051 (E_RNA) where: Base-Base interactions energy: -121.130 where: short stacking energy: -56.795 Base-Backbone interact. energy: -1.296 local terms energy: -84.891417 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -251.691743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.691743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.691743 (E_RNA) where: Base-Base interactions energy: -170.799 where: short stacking energy: -71.483 Base-Backbone interact. energy: 0.053 local terms energy: -80.945414 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -24.305 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: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -210.441516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.441516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.441516 (E_RNA) where: Base-Base interactions energy: -137.746 where: short stacking energy: -54.433 Base-Backbone interact. energy: -1.750 local terms energy: -70.945243 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -10.780 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -19.118 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: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -186.604859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.604859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.604859 (E_RNA) where: Base-Base interactions energy: -113.374 where: short stacking energy: -58.323 Base-Backbone interact. energy: -0.051 local terms energy: -73.179657 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -14.558 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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -149.514345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.514345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.514345 (E_RNA) where: Base-Base interactions energy: -86.522 where: short stacking energy: -40.331 Base-Backbone interact. energy: -0.090 local terms energy: -62.902324 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -8.920 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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -96.831524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.831524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.831524 (E_RNA) where: Base-Base interactions energy: -28.060 where: short stacking energy: -28.756 Base-Backbone interact. energy: -1.742 local terms energy: -67.029499 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -87.548689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.548689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.548689 (E_RNA) where: Base-Base interactions energy: -27.372 where: short stacking energy: -27.372 Base-Backbone interact. energy: -0.239 local terms energy: -59.937520 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -10.609 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: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -106.756640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756640 (E_RNA) where: Base-Base interactions energy: -53.440 where: short stacking energy: -32.464 Base-Backbone interact. energy: -0.941 local terms energy: -52.375600 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -1.987 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: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -77.636535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.636535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.636535 (E_RNA) where: Base-Base interactions energy: -26.139 where: short stacking energy: -25.082 Base-Backbone interact. energy: -0.022 local terms energy: -51.475808 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: 2.139 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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -240.882641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.882641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.882641 (E_RNA) where: Base-Base interactions energy: -159.568 where: short stacking energy: -62.890 Base-Backbone interact. energy: -0.108 local terms energy: -81.206639 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -203.531199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.531199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.531199 (E_RNA) where: Base-Base interactions energy: -131.852 where: short stacking energy: -53.304 Base-Backbone interact. energy: -0.795 local terms energy: -70.884867 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -229.369513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.369513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.369513 (E_RNA) where: Base-Base interactions energy: -146.786 where: short stacking energy: -62.441 Base-Backbone interact. energy: -0.021 local terms energy: -82.562094 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -243.665919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.665919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.665919 (E_RNA) where: Base-Base interactions energy: -165.608 where: short stacking energy: -79.142 Base-Backbone interact. energy: -0.010 local terms energy: -78.047707 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: 0.136 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: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -191.293564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.293564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.293564 (E_RNA) where: Base-Base interactions energy: -120.999 where: short stacking energy: -49.256 Base-Backbone interact. energy: -0.368 local terms energy: -69.927000 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -10.311 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: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -149.854707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.854707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.854707 (E_RNA) where: Base-Base interactions energy: -79.728 where: short stacking energy: -51.618 Base-Backbone interact. energy: 1.253 local terms energy: -71.380395 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -11.384 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: 48 Temperature: 1.200000 Total energy: -97.621832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.621832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.621832 (E_RNA) where: Base-Base interactions energy: -41.573 where: short stacking energy: -28.540 Base-Backbone interact. energy: -0.554 local terms energy: -55.494254 where: bonds (distance) C4'-P energy: -7.587 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -8.527 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: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -103.055970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.055970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.055970 (E_RNA) where: Base-Base interactions energy: -43.526 where: short stacking energy: -36.761 Base-Backbone interact. energy: -1.771 local terms energy: -57.758797 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -117.992364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.992364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.992364 (E_RNA) where: Base-Base interactions energy: -53.353 where: short stacking energy: -35.214 Base-Backbone interact. energy: -0.280 local terms energy: -64.358493 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -11.179 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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -80.878407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.878407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.878407 (E_RNA) where: Base-Base interactions energy: -24.851 where: short stacking energy: -24.851 Base-Backbone interact. energy: 0.705 local terms energy: -56.732379 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -7.488 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -247.272632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.272632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.272632 (E_RNA) where: Base-Base interactions energy: -167.361 where: short stacking energy: -66.754 Base-Backbone interact. energy: -0.558 local terms energy: -79.353743 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -231.935052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.935052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.935052 (E_RNA) where: Base-Base interactions energy: -154.372 where: short stacking energy: -60.363 Base-Backbone interact. energy: -0.697 local terms energy: -76.866618 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -208.625739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.625739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.625739 (E_RNA) where: Base-Base interactions energy: -133.382 where: short stacking energy: -62.050 Base-Backbone interact. energy: -2.409 local terms energy: -72.834427 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -261.202277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.202277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.202277 (E_RNA) where: Base-Base interactions energy: -177.998 where: short stacking energy: -84.485 Base-Backbone interact. energy: -0.003 local terms energy: -83.201131 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -25.102 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: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -211.321531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.321531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.321531 (E_RNA) where: Base-Base interactions energy: -136.743 where: short stacking energy: -67.897 Base-Backbone interact. energy: -0.099 local terms energy: -74.480106 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -15.740 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: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -161.010745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.010745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.010745 (E_RNA) where: Base-Base interactions energy: -89.820 where: short stacking energy: -36.627 Base-Backbone interact. energy: -0.033 local terms energy: -71.158448 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -111.644777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.644777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.644777 (E_RNA) where: Base-Base interactions energy: -51.791 where: short stacking energy: -38.914 Base-Backbone interact. energy: -0.306 local terms energy: -59.547563 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -5.990 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: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -122.129036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.129036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.129036 (E_RNA) where: Base-Base interactions energy: -56.071 where: short stacking energy: -28.107 Base-Backbone interact. energy: -0.148 local terms energy: -65.910379 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -10.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -89.874299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.874299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.874299 (E_RNA) where: Base-Base interactions energy: -31.722 where: short stacking energy: -31.722 Base-Backbone interact. energy: 1.699 local terms energy: -59.851767 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -14.072 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -86.853930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.853930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.853930 (E_RNA) where: Base-Base interactions energy: -34.968 where: short stacking energy: -33.137 Base-Backbone interact. energy: -0.943 local terms energy: -50.943560 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -3.378 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -248.056398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.056398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.056398 (E_RNA) where: Base-Base interactions energy: -165.361 where: short stacking energy: -66.384 Base-Backbone interact. energy: -0.608 local terms energy: -82.087540 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -17.700 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: 50 Temperature: 0.950000 Total energy: -225.020874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.020874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.020874 (E_RNA) where: Base-Base interactions energy: -149.916 where: short stacking energy: -56.276 Base-Backbone interact. energy: -0.549 local terms energy: -74.555494 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -6.793 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: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -253.851749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.851749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.851749 (E_RNA) where: Base-Base interactions energy: -169.728 where: short stacking energy: -75.702 Base-Backbone interact. energy: -0.376 local terms energy: -83.747527 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -11.400 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -198.181666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.181666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.181666 (E_RNA) where: Base-Base interactions energy: -134.063 where: short stacking energy: -57.228 Base-Backbone interact. energy: -0.199 local terms energy: -63.919832 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -203.980442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.980442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.980442 (E_RNA) where: Base-Base interactions energy: -124.993 where: short stacking energy: -59.713 Base-Backbone interact. energy: -0.063 local terms energy: -78.924452 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -149.540365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.540365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.540365 (E_RNA) where: Base-Base interactions energy: -90.439 where: short stacking energy: -40.928 Base-Backbone interact. energy: -0.039 local terms energy: -59.062072 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -10.313 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -103.465040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.465040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.465040 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -25.555 Base-Backbone interact. energy: 2.594 local terms energy: -60.500922 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -110.620447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.620447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.620447 (E_RNA) where: Base-Base interactions energy: -43.720 where: short stacking energy: -41.037 Base-Backbone interact. energy: -0.163 local terms energy: -66.737829 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -12.990 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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -86.063136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.063136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.063136 (E_RNA) where: Base-Base interactions energy: -40.445 where: short stacking energy: -34.504 Base-Backbone interact. energy: 1.205 local terms energy: -46.822678 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -98.383221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.383221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.383221 (E_RNA) where: Base-Base interactions energy: -34.080 where: short stacking energy: -33.762 Base-Backbone interact. energy: -0.568 local terms energy: -63.734910 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -237.554649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.554649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.554649 (E_RNA) where: Base-Base interactions energy: -154.876 where: short stacking energy: -56.920 Base-Backbone interact. energy: -1.263 local terms energy: -81.415280 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -9.537 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: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -261.725202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.725202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.725202 (E_RNA) where: Base-Base interactions energy: -169.698 where: short stacking energy: -71.603 Base-Backbone interact. energy: -0.002 local terms energy: -92.025108 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -26.282 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: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -210.830138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.830138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.830138 (E_RNA) where: Base-Base interactions energy: -125.868 where: short stacking energy: -50.788 Base-Backbone interact. energy: -0.243 local terms energy: -84.719129 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -15.766 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: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -209.549144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.549144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.549144 (E_RNA) where: Base-Base interactions energy: -127.643 where: short stacking energy: -60.486 Base-Backbone interact. energy: -0.050 local terms energy: -81.855931 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -10.767 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: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -188.102817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.102817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.102817 (E_RNA) where: Base-Base interactions energy: -124.325 where: short stacking energy: -57.530 Base-Backbone interact. energy: -0.193 local terms energy: -63.584961 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -8.557 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -139.294065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.294065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.294065 (E_RNA) where: Base-Base interactions energy: -71.359 where: short stacking energy: -42.436 Base-Backbone interact. energy: 0.374 local terms energy: -68.309310 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -8.845 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: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -96.356697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.356697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.356697 (E_RNA) where: Base-Base interactions energy: -40.507 where: short stacking energy: -39.210 Base-Backbone interact. energy: -0.111 local terms energy: -55.738834 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -88.380125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.380125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.380125 (E_RNA) where: Base-Base interactions energy: -36.030 where: short stacking energy: -31.838 Base-Backbone interact. energy: 0.035 local terms energy: -52.385762 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -3.560 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: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -89.388481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.388481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.388481 (E_RNA) where: Base-Base interactions energy: -37.704 where: short stacking energy: -23.796 Base-Backbone interact. energy: -0.792 local terms energy: -50.892788 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -0.961 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: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -83.663571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.663571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.663571 (E_RNA) where: Base-Base interactions energy: -27.146 where: short stacking energy: -23.085 Base-Backbone interact. energy: -0.226 local terms energy: -56.291114 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: 0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -261.289507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.289507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.289507 (E_RNA) where: Base-Base interactions energy: -172.805 where: short stacking energy: -76.626 Base-Backbone interact. energy: -0.169 local terms energy: -88.316357 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -229.217186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.217186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.217186 (E_RNA) where: Base-Base interactions energy: -149.806 where: short stacking energy: -63.907 Base-Backbone interact. energy: -0.421 local terms energy: -78.990120 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -213.383002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.383002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.383002 (E_RNA) where: Base-Base interactions energy: -143.255 where: short stacking energy: -72.985 Base-Backbone interact. energy: -0.270 local terms energy: -69.857784 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -13.226 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -206.227167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.227167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.227167 (E_RNA) where: Base-Base interactions energy: -136.332 where: short stacking energy: -47.084 Base-Backbone interact. energy: -1.707 local terms energy: -68.188569 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -3.217 tors. eta vs tors. theta energy: -13.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -186.731961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.731961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.731961 (E_RNA) where: Base-Base interactions energy: -119.375 where: short stacking energy: -47.255 Base-Backbone interact. energy: 0.943 local terms energy: -68.300654 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -12.603 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -149.546295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.546295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.546295 (E_RNA) where: Base-Base interactions energy: -87.313 where: short stacking energy: -45.629 Base-Backbone interact. energy: -0.083 local terms energy: -62.149749 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -106.385926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.385926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.385926 (E_RNA) where: Base-Base interactions energy: -40.454 where: short stacking energy: -38.498 Base-Backbone interact. energy: -0.136 local terms energy: -65.795811 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -92.351988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.351988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.351988 (E_RNA) where: Base-Base interactions energy: -39.333 where: short stacking energy: -29.853 Base-Backbone interact. energy: -0.090 local terms energy: -52.929705 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -9.749 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: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -84.005208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.005208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.005208 (E_RNA) where: Base-Base interactions energy: -38.658 where: short stacking energy: -31.825 Base-Backbone interact. energy: -0.420 local terms energy: -44.927117 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -89.612615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.612615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.612615 (E_RNA) where: Base-Base interactions energy: -32.146 where: short stacking energy: -30.698 Base-Backbone interact. energy: -0.134 local terms energy: -57.332976 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -268.699598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.699598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.699598 (E_RNA) where: Base-Base interactions energy: -170.469 where: short stacking energy: -73.726 Base-Backbone interact. energy: -0.274 local terms energy: -97.957192 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -226.210444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.210444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.210444 (E_RNA) where: Base-Base interactions energy: -149.012 where: short stacking energy: -61.520 Base-Backbone interact. energy: -0.095 local terms energy: -77.103513 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -224.007389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.007389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.007389 (E_RNA) where: Base-Base interactions energy: -141.213 where: short stacking energy: -58.835 Base-Backbone interact. energy: 0.242 local terms energy: -83.035648 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -10.549 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: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -213.921985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.921985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.921985 (E_RNA) where: Base-Base interactions energy: -129.918 where: short stacking energy: -58.211 Base-Backbone interact. energy: -1.079 local terms energy: -82.925589 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -19.861 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: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -179.814043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.814043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.814043 (E_RNA) where: Base-Base interactions energy: -108.302 where: short stacking energy: -51.670 Base-Backbone interact. energy: -0.274 local terms energy: -71.238091 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -13.654 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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -161.264362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.264362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.264362 (E_RNA) where: Base-Base interactions energy: -92.293 where: short stacking energy: -36.475 Base-Backbone interact. energy: -1.400 local terms energy: -67.571360 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -9.214 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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -100.102256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.102256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.102256 (E_RNA) where: Base-Base interactions energy: -41.800 where: short stacking energy: -40.659 Base-Backbone interact. energy: 0.913 local terms energy: -59.215248 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: -8.305 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -89.061736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.061736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.061736 (E_RNA) where: Base-Base interactions energy: -29.829 where: short stacking energy: -25.845 Base-Backbone interact. energy: -0.270 local terms energy: -58.962783 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.441 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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -90.056682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.056682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.056682 (E_RNA) where: Base-Base interactions energy: -32.998 where: short stacking energy: -25.946 Base-Backbone interact. energy: -0.733 local terms energy: -56.325912 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: 0.922 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: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -89.094089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.094089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.094089 (E_RNA) where: Base-Base interactions energy: -42.535 where: short stacking energy: -35.148 Base-Backbone interact. energy: 1.116 local terms energy: -47.674581 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -10.628 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -270.744852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.744852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.744852 (E_RNA) where: Base-Base interactions energy: -185.708 where: short stacking energy: -75.369 Base-Backbone interact. energy: -0.001 local terms energy: -85.035903 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -246.189473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.189473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.189473 (E_RNA) where: Base-Base interactions energy: -168.567 where: short stacking energy: -69.874 Base-Backbone interact. energy: -0.115 local terms energy: -77.507067 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -231.492087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.492087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.492087 (E_RNA) where: Base-Base interactions energy: -151.996 where: short stacking energy: -66.517 Base-Backbone interact. energy: -0.768 local terms energy: -78.727557 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -19.030 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -194.193676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.193676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.193676 (E_RNA) where: Base-Base interactions energy: -122.584 where: short stacking energy: -55.475 Base-Backbone interact. energy: -0.035 local terms energy: -71.575153 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -10.000 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -171.925994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.925994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.925994 (E_RNA) where: Base-Base interactions energy: -106.886 where: short stacking energy: -59.231 Base-Backbone interact. energy: -0.111 local terms energy: -64.928875 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -144.267287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.267287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.267287 (E_RNA) where: Base-Base interactions energy: -80.806 where: short stacking energy: -45.344 Base-Backbone interact. energy: 0.142 local terms energy: -63.602838 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -106.884076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.884076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.884076 (E_RNA) where: Base-Base interactions energy: -47.090 where: short stacking energy: -34.643 Base-Backbone interact. energy: -0.162 local terms energy: -59.632212 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -3.508 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: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -98.000259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.000259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.000259 (E_RNA) where: Base-Base interactions energy: -47.681 where: short stacking energy: -23.605 Base-Backbone interact. energy: 0.224 local terms energy: -50.543718 where: bonds (distance) C4'-P energy: -8.116 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -9.094 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -87.651881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.651881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.651881 (E_RNA) where: Base-Base interactions energy: -30.190 where: short stacking energy: -28.207 Base-Backbone interact. energy: -0.790 local terms energy: -56.671575 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -2.234 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: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -76.948071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.948071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.948071 (E_RNA) where: Base-Base interactions energy: -29.821 where: short stacking energy: -20.560 Base-Backbone interact. energy: -0.134 local terms energy: -46.992514 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -11.102 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: 1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -264.554890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.554890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.554890 (E_RNA) where: Base-Base interactions energy: -182.499 where: short stacking energy: -76.435 Base-Backbone interact. energy: -0.398 local terms energy: -81.657287 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -254.030080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.030080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.030080 (E_RNA) where: Base-Base interactions energy: -178.911 where: short stacking energy: -56.023 Base-Backbone interact. energy: -0.519 local terms energy: -74.600115 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -228.313529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.313529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.313529 (E_RNA) where: Base-Base interactions energy: -150.048 where: short stacking energy: -55.613 Base-Backbone interact. energy: -0.112 local terms energy: -78.153782 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -15.631 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -190.107624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.107624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.107624 (E_RNA) where: Base-Base interactions energy: -105.404 where: short stacking energy: -42.661 Base-Backbone interact. energy: -1.030 local terms energy: -83.673183 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -17.374 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: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -163.786796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.786796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.786796 (E_RNA) where: Base-Base interactions energy: -94.010 where: short stacking energy: -40.220 Base-Backbone interact. energy: -0.160 local terms energy: -69.616965 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -13.128 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -138.917058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.917058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.917058 (E_RNA) where: Base-Base interactions energy: -77.787 where: short stacking energy: -47.327 Base-Backbone interact. energy: -0.217 local terms energy: -60.913347 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -104.776474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.776474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.776474 (E_RNA) where: Base-Base interactions energy: -40.434 where: short stacking energy: -40.434 Base-Backbone interact. energy: 0.389 local terms energy: -64.731629 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -6.118 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: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -100.689651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.689651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.689651 (E_RNA) where: Base-Base interactions energy: -45.729 where: short stacking energy: -32.260 Base-Backbone interact. energy: -0.301 local terms energy: -54.659426 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -3.232 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -93.722997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.722997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.722997 (E_RNA) where: Base-Base interactions energy: -36.910 where: short stacking energy: -33.339 Base-Backbone interact. energy: -0.154 local terms energy: -56.659527 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -75.602978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.602978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.602978 (E_RNA) where: Base-Base interactions energy: -25.811 where: short stacking energy: -13.975 Base-Backbone interact. energy: -0.168 local terms energy: -49.623797 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: 7.767 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: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -263.565838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.565838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.565838 (E_RNA) where: Base-Base interactions energy: -193.879 where: short stacking energy: -73.240 Base-Backbone interact. energy: -0.446 local terms energy: -69.240107 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: 1.966 tors. eta vs tors. theta energy: -26.331 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -253.274010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.274010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.274010 (E_RNA) where: Base-Base interactions energy: -166.648 where: short stacking energy: -69.905 Base-Backbone interact. energy: -0.008 local terms energy: -86.617959 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -227.570479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.570479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.570479 (E_RNA) where: Base-Base interactions energy: -152.713 where: short stacking energy: -53.550 Base-Backbone interact. energy: -1.165 local terms energy: -73.693351 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -188.582234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.582234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.582234 (E_RNA) where: Base-Base interactions energy: -112.804 where: short stacking energy: -52.528 Base-Backbone interact. energy: -0.019 local terms energy: -75.759147 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -16.620 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -173.189424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.189424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.189424 (E_RNA) where: Base-Base interactions energy: -103.286 where: short stacking energy: -52.129 Base-Backbone interact. energy: -0.359 local terms energy: -69.543793 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -110.437523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.437523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.437523 (E_RNA) where: Base-Base interactions energy: -61.267 where: short stacking energy: -36.145 Base-Backbone interact. energy: -0.291 local terms energy: -48.880043 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -112.234836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.234836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.234836 (E_RNA) where: Base-Base interactions energy: -55.255 where: short stacking energy: -51.003 Base-Backbone interact. energy: -0.116 local terms energy: -56.863857 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -6.972 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: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -97.174588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.174588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.174588 (E_RNA) where: Base-Base interactions energy: -34.233 where: short stacking energy: -34.233 Base-Backbone interact. energy: -0.069 local terms energy: -62.872268 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -87.966880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.966880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.966880 (E_RNA) where: Base-Base interactions energy: -29.418 where: short stacking energy: -28.197 Base-Backbone interact. energy: -0.056 local terms energy: -58.492914 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -94.069933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.069933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.069933 (E_RNA) where: Base-Base interactions energy: -41.146 where: short stacking energy: -24.600 Base-Backbone interact. energy: 0.899 local terms energy: -53.823007 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -266.492869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.492869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.492869 (E_RNA) where: Base-Base interactions energy: -188.358 where: short stacking energy: -61.662 Base-Backbone interact. energy: -1.621 local terms energy: -76.513110 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -266.020339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.020339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.020339 (E_RNA) where: Base-Base interactions energy: -176.385 where: short stacking energy: -83.057 Base-Backbone interact. energy: -0.090 local terms energy: -89.544942 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -26.086 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -220.427559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.427559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.427559 (E_RNA) where: Base-Base interactions energy: -146.426 where: short stacking energy: -58.259 Base-Backbone interact. energy: -0.235 local terms energy: -73.766531 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -15.557 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: 57 Temperature: 1.050000 Total energy: -193.069161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.069161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.069161 (E_RNA) where: Base-Base interactions energy: -114.826 where: short stacking energy: -56.617 Base-Backbone interact. energy: -0.609 local terms energy: -77.633689 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -152.231668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.231668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.231668 (E_RNA) where: Base-Base interactions energy: -92.721 where: short stacking energy: -45.017 Base-Backbone interact. energy: -0.120 local terms energy: -59.390918 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -11.902 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -102.667200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.667200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.667200 (E_RNA) where: Base-Base interactions energy: -34.534 where: short stacking energy: -34.534 Base-Backbone interact. energy: -0.073 local terms energy: -68.060249 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -109.245557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.245557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.245557 (E_RNA) where: Base-Base interactions energy: -46.924 where: short stacking energy: -35.692 Base-Backbone interact. energy: 1.571 local terms energy: -63.893143 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -101.532788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.532788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.532788 (E_RNA) where: Base-Base interactions energy: -38.850 where: short stacking energy: -38.850 Base-Backbone interact. energy: -0.144 local terms energy: -62.539002 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -6.462 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: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -84.265992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.265992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.265992 (E_RNA) where: Base-Base interactions energy: -41.342 where: short stacking energy: -22.168 Base-Backbone interact. energy: 0.193 local terms energy: -43.117535 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -3.810 tors. eta vs tors. theta energy: 2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -78.267941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.267941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.267941 (E_RNA) where: Base-Base interactions energy: -23.348 where: short stacking energy: -19.511 Base-Backbone interact. energy: -0.285 local terms energy: -54.634752 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -278.968784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.968784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.968784 (E_RNA) where: Base-Base interactions energy: -194.770 where: short stacking energy: -68.912 Base-Backbone interact. energy: -1.611 local terms energy: -82.587487 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -9.515 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: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -261.282936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.282936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.282936 (E_RNA) where: Base-Base interactions energy: -174.797 where: short stacking energy: -72.070 Base-Backbone interact. energy: -0.020 local terms energy: -86.465908 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -13.327 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: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -225.771570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.771570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.771570 (E_RNA) where: Base-Base interactions energy: -149.382 where: short stacking energy: -61.669 Base-Backbone interact. energy: -0.621 local terms energy: -75.768769 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -17.973 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -180.209847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.209847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.209847 (E_RNA) where: Base-Base interactions energy: -108.455 where: short stacking energy: -57.380 Base-Backbone interact. energy: -0.078 local terms energy: -71.676364 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -131.575034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.575034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.575034 (E_RNA) where: Base-Base interactions energy: -69.312 where: short stacking energy: -37.614 Base-Backbone interact. energy: -0.275 local terms energy: -61.987716 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -11.004 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: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -101.683399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.683399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.683399 (E_RNA) where: Base-Base interactions energy: -36.665 where: short stacking energy: -27.418 Base-Backbone interact. energy: -0.026 local terms energy: -64.991754 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -3.213 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -95.290487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.290487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.290487 (E_RNA) where: Base-Base interactions energy: -38.080 where: short stacking energy: -37.732 Base-Backbone interact. energy: 0.912 local terms energy: -58.123108 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -3.928 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: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -83.116591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.116591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.116591 (E_RNA) where: Base-Base interactions energy: -28.210 where: short stacking energy: -23.033 Base-Backbone interact. energy: -0.208 local terms energy: -54.698529 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: 0.101 tors. eta vs tors. theta energy: -4.958 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -98.671527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.671527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.671527 (E_RNA) where: Base-Base interactions energy: -41.338 where: short stacking energy: -35.425 Base-Backbone interact. energy: -0.961 local terms energy: -56.373182 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -5.392 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -80.669200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.669200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.669200 (E_RNA) where: Base-Base interactions energy: -37.158 where: short stacking energy: -26.511 Base-Backbone interact. energy: -0.228 local terms energy: -43.283237 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: 3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -264.237168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.237168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.237168 (E_RNA) where: Base-Base interactions energy: -186.509 where: short stacking energy: -68.327 Base-Backbone interact. energy: -0.873 local terms energy: -76.854490 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -253.432454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.432454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.432454 (E_RNA) where: Base-Base interactions energy: -171.179 where: short stacking energy: -68.714 Base-Backbone interact. energy: -0.080 local terms energy: -82.173768 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -22.426 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: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -224.714164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.714164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.714164 (E_RNA) where: Base-Base interactions energy: -146.312 where: short stacking energy: -55.886 Base-Backbone interact. energy: -0.596 local terms energy: -77.806712 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -15.986 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: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -187.763349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.763349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.763349 (E_RNA) where: Base-Base interactions energy: -117.444 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.149 local terms energy: -70.169605 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -108.557263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.557263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.557263 (E_RNA) where: Base-Base interactions energy: -49.773 where: short stacking energy: -33.714 Base-Backbone interact. energy: -0.093 local terms energy: -58.691307 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -107.857224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.857224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.857224 (E_RNA) where: Base-Base interactions energy: -48.119 where: short stacking energy: -28.772 Base-Backbone interact. energy: -0.567 local terms energy: -59.170867 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -90.278717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.278717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.278717 (E_RNA) where: Base-Base interactions energy: -37.479 where: short stacking energy: -25.202 Base-Backbone interact. energy: -0.397 local terms energy: -52.402613 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: 1.079 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: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -91.395733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.395733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.395733 (E_RNA) where: Base-Base interactions energy: -35.642 where: short stacking energy: -28.582 Base-Backbone interact. energy: 0.477 local terms energy: -56.231253 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -4.249 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -85.596183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.596183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.596183 (E_RNA) where: Base-Base interactions energy: -45.041 where: short stacking energy: -37.073 Base-Backbone interact. energy: -0.161 local terms energy: -40.395110 where: bonds (distance) C4'-P energy: -2.502 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -4.157 tors. eta vs tors. theta energy: -2.810 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: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -80.304220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.304220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.304220 (E_RNA) where: Base-Base interactions energy: -34.606 where: short stacking energy: -18.253 Base-Backbone interact. energy: 0.334 local terms energy: -46.032479 where: bonds (distance) C4'-P energy: -9.791 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -4.022 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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -265.072124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.072124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.072124 (E_RNA) where: Base-Base interactions energy: -177.381 where: short stacking energy: -69.981 Base-Backbone interact. energy: -0.228 local terms energy: -87.462980 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -20.187 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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -261.683706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.683706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.683706 (E_RNA) where: Base-Base interactions energy: -183.692 where: short stacking energy: -66.350 Base-Backbone interact. energy: -1.121 local terms energy: -76.870396 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -225.007851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.007851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.007851 (E_RNA) where: Base-Base interactions energy: -144.457 where: short stacking energy: -58.191 Base-Backbone interact. energy: -0.435 local terms energy: -80.115260 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -177.490351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.490351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.490351 (E_RNA) where: Base-Base interactions energy: -107.847 where: short stacking energy: -50.133 Base-Backbone interact. energy: -0.509 local terms energy: -69.133576 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -122.177869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.177869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.177869 (E_RNA) where: Base-Base interactions energy: -54.355 where: short stacking energy: -41.026 Base-Backbone interact. energy: -0.516 local terms energy: -67.307096 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -12.434 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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -112.485808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.485808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.485808 (E_RNA) where: Base-Base interactions energy: -48.985 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.023 local terms energy: -63.477609 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -7.920 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: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -99.298607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.298607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.298607 (E_RNA) where: Base-Base interactions energy: -41.768 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.191 local terms energy: -57.339559 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -138.929733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.929733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.929733 (E_RNA) where: Base-Base interactions energy: -73.645 where: short stacking energy: -35.448 Base-Backbone interact. energy: -1.453 local terms energy: -63.831090 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -6.174 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: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -90.219310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.219310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.219310 (E_RNA) where: Base-Base interactions energy: -33.982 where: short stacking energy: -33.743 Base-Backbone interact. energy: -0.025 local terms energy: -56.211863 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -79.342144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.342144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.342144 (E_RNA) where: Base-Base interactions energy: -28.725 where: short stacking energy: -28.725 Base-Backbone interact. energy: -0.106 local terms energy: -50.510769 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: 0.747 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: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -260.473043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.473043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.473043 (E_RNA) where: Base-Base interactions energy: -177.848 where: short stacking energy: -68.325 Base-Backbone interact. energy: -0.113 local terms energy: -82.512102 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -23.017 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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -250.548111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.548111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.548111 (E_RNA) where: Base-Base interactions energy: -179.767 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.125 local terms energy: -70.656306 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -13.743 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: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -228.991413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.991413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.991413 (E_RNA) where: Base-Base interactions energy: -151.733 where: short stacking energy: -64.173 Base-Backbone interact. energy: -0.480 local terms energy: -76.778413 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -180.591114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.591114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.591114 (E_RNA) where: Base-Base interactions energy: -101.877 where: short stacking energy: -44.416 Base-Backbone interact. energy: -1.251 local terms energy: -77.463764 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -16.336 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -105.484168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484168 (E_RNA) where: Base-Base interactions energy: -44.293 where: short stacking energy: -36.968 Base-Backbone interact. energy: -0.465 local terms energy: -60.726458 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -93.535189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.535189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.535189 (E_RNA) where: Base-Base interactions energy: -30.976 where: short stacking energy: -28.382 Base-Backbone interact. energy: -0.206 local terms energy: -62.353904 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -11.171 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -96.291080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.291080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.291080 (E_RNA) where: Base-Base interactions energy: -45.763 where: short stacking energy: -23.551 Base-Backbone interact. energy: -0.501 local terms energy: -50.027120 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: 2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -89.616148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.616148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.616148 (E_RNA) where: Base-Base interactions energy: -36.539 where: short stacking energy: -36.939 Base-Backbone interact. energy: -0.251 local terms energy: -52.826732 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -149.190298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.190298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.190298 (E_RNA) where: Base-Base interactions energy: -87.350 where: short stacking energy: -47.045 Base-Backbone interact. energy: -0.304 local terms energy: -61.536831 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -11.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -80.742432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.742432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.742432 (E_RNA) where: Base-Base interactions energy: -23.230 where: short stacking energy: -21.660 Base-Backbone interact. energy: -0.044 local terms energy: -57.468826 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -5.366 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: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -257.703615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.703615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.703615 (E_RNA) where: Base-Base interactions energy: -182.526 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.330 local terms energy: -74.847722 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.000 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: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -261.553197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.553197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.553197 (E_RNA) where: Base-Base interactions energy: -178.976 where: short stacking energy: -69.395 Base-Backbone interact. energy: -0.423 local terms energy: -82.154677 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -5.560 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: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -229.556094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.556094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.556094 (E_RNA) where: Base-Base interactions energy: -154.501 where: short stacking energy: -66.690 Base-Backbone interact. energy: 0.230 local terms energy: -75.285085 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -19.034 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -175.944381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.944381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.944381 (E_RNA) where: Base-Base interactions energy: -102.475 where: short stacking energy: -53.647 Base-Backbone interact. energy: -0.030 local terms energy: -73.439276 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -16.217 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -107.869252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.869252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.869252 (E_RNA) where: Base-Base interactions energy: -41.430 where: short stacking energy: -41.430 Base-Backbone interact. energy: 0.810 local terms energy: -67.248842 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -9.228 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: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -101.814055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.814055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.814055 (E_RNA) where: Base-Base interactions energy: -36.633 where: short stacking energy: -22.009 Base-Backbone interact. energy: -0.191 local terms energy: -64.990022 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -109.536171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.536171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.536171 (E_RNA) where: Base-Base interactions energy: -57.640 where: short stacking energy: -25.993 Base-Backbone interact. energy: -0.088 local terms energy: -51.808150 where: bonds (distance) C4'-P energy: -10.022 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -7.019 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: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -95.516364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.516364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.516364 (E_RNA) where: Base-Base interactions energy: -47.496 where: short stacking energy: -45.259 Base-Backbone interact. energy: -0.187 local terms energy: -47.833107 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -4.587 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: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -152.543079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.543079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.543079 (E_RNA) where: Base-Base interactions energy: -83.489 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.683 local terms energy: -68.371156 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -87.949624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.949624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.949624 (E_RNA) where: Base-Base interactions energy: -32.343 where: short stacking energy: -22.505 Base-Backbone interact. energy: -0.176 local terms energy: -55.430116 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -2.888 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: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -258.896801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.896801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.896801 (E_RNA) where: Base-Base interactions energy: -171.039 where: short stacking energy: -60.296 Base-Backbone interact. energy: -1.026 local terms energy: -86.832095 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -14.413 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -256.243665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.243665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.243665 (E_RNA) where: Base-Base interactions energy: -164.361 where: short stacking energy: -70.904 Base-Backbone interact. energy: -0.000 local terms energy: -91.881896 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -24.716 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -220.853542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.853542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.853542 (E_RNA) where: Base-Base interactions energy: -137.440 where: short stacking energy: -72.082 Base-Backbone interact. energy: -0.326 local terms energy: -83.087541 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -16.481 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: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -194.480751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.480751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.480751 (E_RNA) where: Base-Base interactions energy: -124.697 where: short stacking energy: -56.303 Base-Backbone interact. energy: -0.399 local terms energy: -69.385154 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -99.131077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.131077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.131077 (E_RNA) where: Base-Base interactions energy: -37.309 where: short stacking energy: -32.529 Base-Backbone interact. energy: -0.087 local terms energy: -61.735152 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -111.756430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.756430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.756430 (E_RNA) where: Base-Base interactions energy: -49.255 where: short stacking energy: -34.574 Base-Backbone interact. energy: -0.106 local terms energy: -62.395309 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -11.865 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: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -100.773846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.773846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.773846 (E_RNA) where: Base-Base interactions energy: -45.070 where: short stacking energy: -41.191 Base-Backbone interact. energy: -0.205 local terms energy: -55.499545 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -5.413 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -138.542209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.542209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.542209 (E_RNA) where: Base-Base interactions energy: -76.825 where: short stacking energy: -47.478 Base-Backbone interact. energy: 0.059 local terms energy: -61.776709 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -7.534 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: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -79.651032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.651032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.651032 (E_RNA) where: Base-Base interactions energy: -30.449 where: short stacking energy: -23.042 Base-Backbone interact. energy: -0.299 local terms energy: -48.903076 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: 3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -78.137255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.137255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.137255 (E_RNA) where: Base-Base interactions energy: -30.824 where: short stacking energy: -29.154 Base-Backbone interact. energy: -0.667 local terms energy: -46.646236 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: 0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -262.338859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.338859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.338859 (E_RNA) where: Base-Base interactions energy: -174.755 where: short stacking energy: -69.401 Base-Backbone interact. energy: -0.654 local terms energy: -86.929796 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -252.444275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.444275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.444275 (E_RNA) where: Base-Base interactions energy: -179.756 where: short stacking energy: -68.948 Base-Backbone interact. energy: -1.625 local terms energy: -71.062840 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -17.212 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: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -196.842074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.842074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.842074 (E_RNA) where: Base-Base interactions energy: -115.499 where: short stacking energy: -58.081 Base-Backbone interact. energy: -0.217 local terms energy: -81.125775 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -14.531 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: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -222.251237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.251237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.251237 (E_RNA) where: Base-Base interactions energy: -139.078 where: short stacking energy: -57.154 Base-Backbone interact. energy: -1.162 local terms energy: -82.010803 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -18.208 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: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -102.534263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.534263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.534263 (E_RNA) where: Base-Base interactions energy: -40.552 where: short stacking energy: -36.259 Base-Backbone interact. energy: -0.050 local terms energy: -61.932887 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -9.022 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: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -105.511505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.511505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.511505 (E_RNA) where: Base-Base interactions energy: -43.585 where: short stacking energy: -43.501 Base-Backbone interact. energy: -0.017 local terms energy: -61.909875 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -9.865 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -94.480115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.480115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.480115 (E_RNA) where: Base-Base interactions energy: -38.462 where: short stacking energy: -23.558 Base-Backbone interact. energy: -0.127 local terms energy: -55.891404 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -93.960944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.960944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.960944 (E_RNA) where: Base-Base interactions energy: -36.633 where: short stacking energy: -36.633 Base-Backbone interact. energy: -0.144 local terms energy: -57.183529 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -94.886830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.886830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.886830 (E_RNA) where: Base-Base interactions energy: -31.115 where: short stacking energy: -31.215 Base-Backbone interact. energy: -0.361 local terms energy: -63.410733 where: bonds (distance) C4'-P energy: -9.215 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -79.316271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.316271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.316271 (E_RNA) where: Base-Base interactions energy: -27.410 where: short stacking energy: -26.684 Base-Backbone interact. energy: -0.615 local terms energy: -51.291037 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: 4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -266.769868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.769868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.769868 (E_RNA) where: Base-Base interactions energy: -179.707 where: short stacking energy: -74.017 Base-Backbone interact. energy: 0.483 local terms energy: -87.546356 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -8.834 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -262.961837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.961837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.961837 (E_RNA) where: Base-Base interactions energy: -175.403 where: short stacking energy: -79.708 Base-Backbone interact. energy: -0.064 local terms energy: -87.494930 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -196.569113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.569113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.569113 (E_RNA) where: Base-Base interactions energy: -119.308 where: short stacking energy: -65.119 Base-Backbone interact. energy: -0.625 local terms energy: -76.635947 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -4.000 tors. eta vs tors. theta energy: -18.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -221.438542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.438542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.438542 (E_RNA) where: Base-Base interactions energy: -141.858 where: short stacking energy: -62.112 Base-Backbone interact. energy: -0.202 local terms energy: -79.378628 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -10.186 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: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -122.457062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.457062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.457062 (E_RNA) where: Base-Base interactions energy: -56.108 where: short stacking energy: -29.999 Base-Backbone interact. energy: 0.104 local terms energy: -66.453646 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -5.572 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: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -136.935295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.935295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.935295 (E_RNA) where: Base-Base interactions energy: -68.932 where: short stacking energy: -38.409 Base-Backbone interact. energy: -0.654 local terms energy: -67.349406 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -104.351468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.351468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.351468 (E_RNA) where: Base-Base interactions energy: -40.913 where: short stacking energy: -34.373 Base-Backbone interact. energy: -0.257 local terms energy: -63.181018 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -89.394935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.394935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.394935 (E_RNA) where: Base-Base interactions energy: -35.011 where: short stacking energy: -34.854 Base-Backbone interact. energy: -0.278 local terms energy: -54.105956 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -88.291621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.291621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.291621 (E_RNA) where: Base-Base interactions energy: -31.036 where: short stacking energy: -29.549 Base-Backbone interact. energy: -0.258 local terms energy: -56.997227 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -85.603935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.603935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.603935 (E_RNA) where: Base-Base interactions energy: -29.236 where: short stacking energy: -29.590 Base-Backbone interact. energy: -0.797 local terms energy: -55.571141 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -9.377 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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -267.861510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.861510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.861510 (E_RNA) where: Base-Base interactions energy: -176.979 where: short stacking energy: -74.447 Base-Backbone interact. energy: -0.087 local terms energy: -90.795401 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -24.788 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: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -258.361641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.361641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.361641 (E_RNA) where: Base-Base interactions energy: -168.020 where: short stacking energy: -73.607 Base-Backbone interact. energy: -0.000 local terms energy: -90.341737 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -10.114 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: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -230.680604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.680604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.680604 (E_RNA) where: Base-Base interactions energy: -148.945 where: short stacking energy: -62.306 Base-Backbone interact. energy: -0.333 local terms energy: -81.402731 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -197.036323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.036323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.036323 (E_RNA) where: Base-Base interactions energy: -116.420 where: short stacking energy: -62.627 Base-Backbone interact. energy: -0.080 local terms energy: -80.536613 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -125.130119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.130119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.130119 (E_RNA) where: Base-Base interactions energy: -55.902 where: short stacking energy: -34.495 Base-Backbone interact. energy: -0.698 local terms energy: -68.530233 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -131.281084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.281084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.281084 (E_RNA) where: Base-Base interactions energy: -72.443 where: short stacking energy: -36.530 Base-Backbone interact. energy: -0.564 local terms energy: -58.273686 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: 0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -95.413226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.413226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.413226 (E_RNA) where: Base-Base interactions energy: -38.523 where: short stacking energy: -37.190 Base-Backbone interact. energy: -0.398 local terms energy: -56.492316 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -94.828332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.828332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.828332 (E_RNA) where: Base-Base interactions energy: -36.750 where: short stacking energy: -24.901 Base-Backbone interact. energy: -0.525 local terms energy: -57.553216 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -3.656 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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -84.493790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.493790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.493790 (E_RNA) where: Base-Base interactions energy: -31.344 where: short stacking energy: -20.719 Base-Backbone interact. energy: 2.380 local terms energy: -55.529826 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -82.712677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.712677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.712677 (E_RNA) where: Base-Base interactions energy: -31.190 where: short stacking energy: -27.278 Base-Backbone interact. energy: -0.262 local terms energy: -51.260689 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -9.688 flat angles P-C4'-P energy: -4.767 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: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -263.219461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.219461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.219461 (E_RNA) where: Base-Base interactions energy: -174.853 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.535 local terms energy: -87.831401 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -26.778 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -263.666658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.666658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.666658 (E_RNA) where: Base-Base interactions energy: -181.030 where: short stacking energy: -84.115 Base-Backbone interact. energy: -0.011 local terms energy: -82.625936 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -229.166031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.166031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.166031 (E_RNA) where: Base-Base interactions energy: -147.363 where: short stacking energy: -62.630 Base-Backbone interact. energy: -0.245 local terms energy: -81.558222 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -134.986609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.986609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.986609 (E_RNA) where: Base-Base interactions energy: -66.741 where: short stacking energy: -46.142 Base-Backbone interact. energy: 0.073 local terms energy: -68.317652 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -191.717346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.717346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.717346 (E_RNA) where: Base-Base interactions energy: -113.456 where: short stacking energy: -63.378 Base-Backbone interact. energy: -0.306 local terms energy: -77.955189 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -124.205022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.205022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.205022 (E_RNA) where: Base-Base interactions energy: -63.471 where: short stacking energy: -29.952 Base-Backbone interact. energy: -0.273 local terms energy: -60.460218 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -102.561096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.561096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.561096 (E_RNA) where: Base-Base interactions energy: -37.322 where: short stacking energy: -34.202 Base-Backbone interact. energy: -0.256 local terms energy: -64.983679 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -9.431 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: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -97.095231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.095231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.095231 (E_RNA) where: Base-Base interactions energy: -43.584 where: short stacking energy: -23.476 Base-Backbone interact. energy: -0.368 local terms energy: -53.142865 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -87.924612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.924612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.924612 (E_RNA) where: Base-Base interactions energy: -28.927 where: short stacking energy: -28.927 Base-Backbone interact. energy: -0.044 local terms energy: -58.953518 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -72.155633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.155633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.155633 (E_RNA) where: Base-Base interactions energy: -22.814 where: short stacking energy: -15.259 Base-Backbone interact. energy: -0.507 local terms energy: -48.834836 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -11.167 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: 2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -260.343702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.343702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.343702 (E_RNA) where: Base-Base interactions energy: -173.785 where: short stacking energy: -79.678 Base-Backbone interact. energy: -0.077 local terms energy: -86.481941 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -249.743553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.743553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.743553 (E_RNA) where: Base-Base interactions energy: -161.293 where: short stacking energy: -70.710 Base-Backbone interact. energy: -0.085 local terms energy: -88.366188 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -218.669877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.669877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.669877 (E_RNA) where: Base-Base interactions energy: -144.934 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.749 local terms energy: -72.987337 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -18.113 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -126.422291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.422291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.422291 (E_RNA) where: Base-Base interactions energy: -56.723 where: short stacking energy: -47.558 Base-Backbone interact. energy: -0.136 local terms energy: -69.562513 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -6.937 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: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -165.833100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.833100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.833100 (E_RNA) where: Base-Base interactions energy: -97.025 where: short stacking energy: -41.464 Base-Backbone interact. energy: -0.498 local terms energy: -68.310032 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -7.765 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: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -140.708513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.708513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.708513 (E_RNA) where: Base-Base interactions energy: -90.334 where: short stacking energy: -40.403 Base-Backbone interact. energy: 0.165 local terms energy: -50.539565 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -106.811695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.811695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.811695 (E_RNA) where: Base-Base interactions energy: -40.279 where: short stacking energy: -29.564 Base-Backbone interact. energy: -0.136 local terms energy: -66.396979 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -8.281 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: 68 Temperature: 1.250000 Total energy: -85.985393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.985393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.985393 (E_RNA) where: Base-Base interactions energy: -21.885 where: short stacking energy: -21.885 Base-Backbone interact. energy: 0.294 local terms energy: -64.395236 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -4.371 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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -80.385995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.385995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.385995 (E_RNA) where: Base-Base interactions energy: -31.291 where: short stacking energy: -26.500 Base-Backbone interact. energy: -0.191 local terms energy: -48.903250 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -12.168 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -92.207897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.207897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.207897 (E_RNA) where: Base-Base interactions energy: -32.479 where: short stacking energy: -30.580 Base-Backbone interact. energy: 2.477 local terms energy: -62.206580 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -2.224 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: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -269.886994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.886994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.886994 (E_RNA) where: Base-Base interactions energy: -180.887 where: short stacking energy: -72.768 Base-Backbone interact. energy: -0.092 local terms energy: -88.908022 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -250.884353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.884353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.884353 (E_RNA) where: Base-Base interactions energy: -169.354 where: short stacking energy: -76.915 Base-Backbone interact. energy: -0.484 local terms energy: -81.045847 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -26.219 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -228.416547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.416547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.416547 (E_RNA) where: Base-Base interactions energy: -157.132 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.351 local terms energy: -70.933726 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -10.690 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -177.227809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.227809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.227809 (E_RNA) where: Base-Base interactions energy: -107.223 where: short stacking energy: -53.013 Base-Backbone interact. energy: -0.997 local terms energy: -69.008435 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -116.152295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.152295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.152295 (E_RNA) where: Base-Base interactions energy: -50.065 where: short stacking energy: -41.469 Base-Backbone interact. energy: -0.463 local terms energy: -65.623461 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -4.455 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: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -103.698121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.698121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.698121 (E_RNA) where: Base-Base interactions energy: -42.445 where: short stacking energy: -31.658 Base-Backbone interact. energy: 0.220 local terms energy: -61.473091 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -101.138174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.138174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.138174 (E_RNA) where: Base-Base interactions energy: -38.921 where: short stacking energy: -37.935 Base-Backbone interact. energy: -0.143 local terms energy: -62.074303 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -82.306548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.306548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.306548 (E_RNA) where: Base-Base interactions energy: -33.809 where: short stacking energy: -16.962 Base-Backbone interact. energy: -0.357 local terms energy: -48.141157 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: 1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -96.421471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.421471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.421471 (E_RNA) where: Base-Base interactions energy: -46.123 where: short stacking energy: -35.569 Base-Backbone interact. energy: 0.262 local terms energy: -50.560771 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: 2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -83.050744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.050744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.050744 (E_RNA) where: Base-Base interactions energy: -34.517 where: short stacking energy: -30.994 Base-Backbone interact. energy: -0.308 local terms energy: -48.225941 where: bonds (distance) C4'-P energy: -7.777 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -258.376070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.376070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.376070 (E_RNA) where: Base-Base interactions energy: -173.114 where: short stacking energy: -73.532 Base-Backbone interact. energy: -0.130 local terms energy: -85.131605 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -22.057 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: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -271.871758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.871758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.871758 (E_RNA) where: Base-Base interactions energy: -183.838 where: short stacking energy: -82.152 Base-Backbone interact. energy: -0.006 local terms energy: -88.028445 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -217.643828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.643828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.643828 (E_RNA) where: Base-Base interactions energy: -131.030 where: short stacking energy: -62.762 Base-Backbone interact. energy: -0.688 local terms energy: -85.926154 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -11.300 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: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -166.622240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.622240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.622240 (E_RNA) where: Base-Base interactions energy: -96.073 where: short stacking energy: -42.993 Base-Backbone interact. energy: -0.737 local terms energy: -69.812650 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -122.157625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.157625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.157625 (E_RNA) where: Base-Base interactions energy: -47.840 where: short stacking energy: -44.247 Base-Backbone interact. energy: -0.132 local terms energy: -74.185412 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -12.542 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -98.217001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.217001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.217001 (E_RNA) where: Base-Base interactions energy: -28.730 where: short stacking energy: -28.730 Base-Backbone interact. energy: -0.475 local terms energy: -69.012058 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -90.864209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.864209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.864209 (E_RNA) where: Base-Base interactions energy: -32.626 where: short stacking energy: -32.626 Base-Backbone interact. energy: -0.137 local terms energy: -58.101417 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -3.542 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: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -96.370801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.370801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.370801 (E_RNA) where: Base-Base interactions energy: -31.853 where: short stacking energy: -31.853 Base-Backbone interact. energy: 0.536 local terms energy: -65.054288 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -8.192 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: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -82.377968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.377968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.377968 (E_RNA) where: Base-Base interactions energy: -34.736 where: short stacking energy: -23.466 Base-Backbone interact. energy: 0.118 local terms energy: -47.759186 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: 2.813 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: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -85.671127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.671127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.671127 (E_RNA) where: Base-Base interactions energy: -34.335 where: short stacking energy: -32.484 Base-Backbone interact. energy: -0.305 local terms energy: -51.031713 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -267.331981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.331981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.331981 (E_RNA) where: Base-Base interactions energy: -180.418 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.092 local terms energy: -86.822463 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -254.586400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.586400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.586400 (E_RNA) where: Base-Base interactions energy: -170.777 where: short stacking energy: -73.368 Base-Backbone interact. energy: -0.287 local terms energy: -83.522408 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -229.121738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.121738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.121738 (E_RNA) where: Base-Base interactions energy: -147.620 where: short stacking energy: -63.162 Base-Backbone interact. energy: -0.730 local terms energy: -80.771937 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -186.215016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.215016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.215016 (E_RNA) where: Base-Base interactions energy: -115.856 where: short stacking energy: -52.599 Base-Backbone interact. energy: -0.329 local terms energy: -70.029748 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -117.295030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.295030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.295030 (E_RNA) where: Base-Base interactions energy: -49.762 where: short stacking energy: -49.762 Base-Backbone interact. energy: -0.360 local terms energy: -67.172975 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -11.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -137.702228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.702228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.702228 (E_RNA) where: Base-Base interactions energy: -76.760 where: short stacking energy: -43.423 Base-Backbone interact. energy: -0.050 local terms energy: -60.891923 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -7.667 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: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -101.531460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.531460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.531460 (E_RNA) where: Base-Base interactions energy: -38.920 where: short stacking energy: -23.217 Base-Backbone interact. energy: -0.717 local terms energy: -61.894421 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -3.888 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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -104.511278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.511278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.511278 (E_RNA) where: Base-Base interactions energy: -42.133 where: short stacking energy: -40.443 Base-Backbone interact. energy: -0.193 local terms energy: -62.185382 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -8.283 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -81.737330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.737330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.737330 (E_RNA) where: Base-Base interactions energy: -39.634 where: short stacking energy: -24.368 Base-Backbone interact. energy: -2.240 local terms energy: -39.862536 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -8.960 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: 2.136 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: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -82.973549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.973549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.973549 (E_RNA) where: Base-Base interactions energy: -38.224 where: short stacking energy: -26.658 Base-Backbone interact. energy: -0.083 local terms energy: -44.666558 where: bonds (distance) C4'-P energy: -8.958 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -8.269 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: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -266.304963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.304963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.304963 (E_RNA) where: Base-Base interactions energy: -175.262 where: short stacking energy: -74.469 Base-Backbone interact. energy: 0.334 local terms energy: -91.377119 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -259.779552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.779552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.779552 (E_RNA) where: Base-Base interactions energy: -171.041 where: short stacking energy: -77.616 Base-Backbone interact. energy: -0.005 local terms energy: -88.733913 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -235.240829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.240829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.240829 (E_RNA) where: Base-Base interactions energy: -155.880 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.377 local terms energy: -78.983995 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -14.389 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -187.991754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.991754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.991754 (E_RNA) where: Base-Base interactions energy: -110.437 where: short stacking energy: -61.957 Base-Backbone interact. energy: -0.121 local terms energy: -77.434058 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -16.126 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: 72 Temperature: 1.100000 Total energy: -147.438177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.438177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.438177 (E_RNA) where: Base-Base interactions energy: -78.042 where: short stacking energy: -39.696 Base-Backbone interact. energy: -0.150 local terms energy: -69.246339 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -9.004 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: 72 Temperature: 1.150000 Total energy: -108.989529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.989529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.989529 (E_RNA) where: Base-Base interactions energy: -42.463 where: short stacking energy: -39.276 Base-Backbone interact. energy: -0.962 local terms energy: -65.564402 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -98.861847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.861847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.861847 (E_RNA) where: Base-Base interactions energy: -33.113 where: short stacking energy: -33.113 Base-Backbone interact. energy: -0.025 local terms energy: -65.723627 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -91.449234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.449234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.449234 (E_RNA) where: Base-Base interactions energy: -36.199 where: short stacking energy: -24.183 Base-Backbone interact. energy: -0.546 local terms energy: -54.704586 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: 0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -83.855975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.855975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.855975 (E_RNA) where: Base-Base interactions energy: -27.821 where: short stacking energy: -22.746 Base-Backbone interact. energy: -0.841 local terms energy: -55.194195 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: 3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -94.551367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.551367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.551367 (E_RNA) where: Base-Base interactions energy: -39.630 where: short stacking energy: -37.020 Base-Backbone interact. energy: 0.813 local terms energy: -55.734645 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -3.598 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: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -265.915745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.915745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.915745 (E_RNA) where: Base-Base interactions energy: -173.447 where: short stacking energy: -73.730 Base-Backbone interact. energy: -0.348 local terms energy: -92.120536 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -26.881 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -265.334975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.334975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.334975 (E_RNA) where: Base-Base interactions energy: -178.017 where: short stacking energy: -73.835 Base-Backbone interact. energy: -0.081 local terms energy: -87.237246 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -236.029523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.029523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.029523 (E_RNA) where: Base-Base interactions energy: -153.150 where: short stacking energy: -65.350 Base-Backbone interact. energy: -1.265 local terms energy: -81.614662 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -18.698 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: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -192.146938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.146938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.146938 (E_RNA) where: Base-Base interactions energy: -114.338 where: short stacking energy: -52.886 Base-Backbone interact. energy: -0.068 local terms energy: -77.740020 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -12.212 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: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -173.630412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.630412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.630412 (E_RNA) where: Base-Base interactions energy: -102.478 where: short stacking energy: -49.007 Base-Backbone interact. energy: -0.144 local terms energy: -71.008436 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -8.344 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -103.991944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.991944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.991944 (E_RNA) where: Base-Base interactions energy: -40.826 where: short stacking energy: -24.105 Base-Backbone interact. energy: -0.072 local terms energy: -63.093019 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -109.874536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.874536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.874536 (E_RNA) where: Base-Base interactions energy: -51.699 where: short stacking energy: -34.706 Base-Backbone interact. energy: -0.162 local terms energy: -58.013653 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -3.948 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -86.292630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.292630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.292630 (E_RNA) where: Base-Base interactions energy: -23.033 where: short stacking energy: -21.887 Base-Backbone interact. energy: -0.567 local terms energy: -62.692935 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -99.630554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.630554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.630554 (E_RNA) where: Base-Base interactions energy: -49.873 where: short stacking energy: -21.345 Base-Backbone interact. energy: -0.218 local terms energy: -49.539452 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: 2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -85.766224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.766224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.766224 (E_RNA) where: Base-Base interactions energy: -25.244 where: short stacking energy: -25.244 Base-Backbone interact. energy: -0.238 local terms energy: -60.284070 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -2.944 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: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -264.509690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.509690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.509690 (E_RNA) where: Base-Base interactions energy: -177.883 where: short stacking energy: -79.567 Base-Backbone interact. energy: -0.003 local terms energy: -86.623980 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -25.901 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: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -258.434568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.434568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.434568 (E_RNA) where: Base-Base interactions energy: -171.196 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.327 local terms energy: -86.911841 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -221.089980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.089980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.089980 (E_RNA) where: Base-Base interactions energy: -142.131 where: short stacking energy: -64.603 Base-Backbone interact. energy: 0.490 local terms energy: -79.449265 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -193.225438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.225438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.225438 (E_RNA) where: Base-Base interactions energy: -118.975 where: short stacking energy: -55.769 Base-Backbone interact. energy: -0.171 local terms energy: -74.079529 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -11.766 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: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -153.626161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.626161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.626161 (E_RNA) where: Base-Base interactions energy: -89.029 where: short stacking energy: -47.272 Base-Backbone interact. energy: -0.559 local terms energy: -64.037725 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -10.386 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: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -102.579372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.579372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.579372 (E_RNA) where: Base-Base interactions energy: -43.542 where: short stacking energy: -37.245 Base-Backbone interact. energy: -0.049 local terms energy: -58.988549 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -100.012042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.012042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.012042 (E_RNA) where: Base-Base interactions energy: -50.153 where: short stacking energy: -36.489 Base-Backbone interact. energy: 0.845 local terms energy: -50.703585 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -119.920456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.920456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.920456 (E_RNA) where: Base-Base interactions energy: -68.309 where: short stacking energy: -33.300 Base-Backbone interact. energy: 0.680 local terms energy: -52.291453 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -11.276 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -0.840 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: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -77.917529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.917529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.917529 (E_RNA) where: Base-Base interactions energy: -30.347 where: short stacking energy: -30.347 Base-Backbone interact. energy: -0.060 local terms energy: -47.511172 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: 3.339 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: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -88.603855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.603855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.603855 (E_RNA) where: Base-Base interactions energy: -28.381 where: short stacking energy: -27.584 Base-Backbone interact. energy: -0.744 local terms energy: -59.478356 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -257.070888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.070888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.070888 (E_RNA) where: Base-Base interactions energy: -167.654 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.001 local terms energy: -89.415411 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -259.266528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.266528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.266528 (E_RNA) where: Base-Base interactions energy: -170.146 where: short stacking energy: -73.189 Base-Backbone interact. energy: -0.107 local terms energy: -89.013625 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -26.971 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: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -228.721318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.721318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.721318 (E_RNA) where: Base-Base interactions energy: -142.030 where: short stacking energy: -50.434 Base-Backbone interact. energy: -0.200 local terms energy: -86.490687 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -16.769 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: 75 Temperature: 1.050000 Total energy: -196.438532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.438532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.438532 (E_RNA) where: Base-Base interactions energy: -115.697 where: short stacking energy: -60.277 Base-Backbone interact. energy: -0.045 local terms energy: -80.695755 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -10.527 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -19.128 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -176.156464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.156464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.156464 (E_RNA) where: Base-Base interactions energy: -108.934 where: short stacking energy: -50.165 Base-Backbone interact. energy: -0.338 local terms energy: -66.883978 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -8.956 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: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -103.820908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.820908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.820908 (E_RNA) where: Base-Base interactions energy: -36.793 where: short stacking energy: -36.793 Base-Backbone interact. energy: -0.417 local terms energy: -66.609984 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -9.948 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: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -103.532513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.532513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.532513 (E_RNA) where: Base-Base interactions energy: -42.986 where: short stacking energy: -32.455 Base-Backbone interact. energy: -0.385 local terms energy: -60.160923 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -119.959854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.959854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.959854 (E_RNA) where: Base-Base interactions energy: -61.805 where: short stacking energy: -32.255 Base-Backbone interact. energy: -0.259 local terms energy: -57.895667 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -5.586 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: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -85.611130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.611130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.611130 (E_RNA) where: Base-Base interactions energy: -29.361 where: short stacking energy: -28.333 Base-Backbone interact. energy: -0.305 local terms energy: -55.944865 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -80.419164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.419164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.419164 (E_RNA) where: Base-Base interactions energy: -25.928 where: short stacking energy: -25.928 Base-Backbone interact. energy: -0.158 local terms energy: -54.333423 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -265.962548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.962548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.962548 (E_RNA) where: Base-Base interactions energy: -175.504 where: short stacking energy: -80.483 Base-Backbone interact. energy: -0.082 local terms energy: -90.376838 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -12.429 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: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -262.234741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.234741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.234741 (E_RNA) where: Base-Base interactions energy: -168.827 where: short stacking energy: -70.994 Base-Backbone interact. energy: -0.122 local terms energy: -93.286090 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -25.813 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: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -232.480994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.480994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.480994 (E_RNA) where: Base-Base interactions energy: -146.713 where: short stacking energy: -64.196 Base-Backbone interact. energy: -0.042 local terms energy: -85.725973 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -189.672732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.672732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.672732 (E_RNA) where: Base-Base interactions energy: -118.331 where: short stacking energy: -56.349 Base-Backbone interact. energy: -0.385 local terms energy: -70.956423 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -193.614917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.614917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.614917 (E_RNA) where: Base-Base interactions energy: -120.974 where: short stacking energy: -53.431 Base-Backbone interact. energy: -0.322 local terms energy: -72.318959 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -94.392809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.392809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.392809 (E_RNA) where: Base-Base interactions energy: -38.725 where: short stacking energy: -38.725 Base-Backbone interact. energy: -0.076 local terms energy: -55.591768 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -130.229988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.229988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.229988 (E_RNA) where: Base-Base interactions energy: -73.205 where: short stacking energy: -38.897 Base-Backbone interact. energy: -0.265 local terms energy: -56.760784 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -89.828336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.828336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.828336 (E_RNA) where: Base-Base interactions energy: -30.858 where: short stacking energy: -28.292 Base-Backbone interact. energy: -0.649 local terms energy: -58.321280 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: 3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -84.897708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.897708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.897708 (E_RNA) where: Base-Base interactions energy: -25.849 where: short stacking energy: -22.929 Base-Backbone interact. energy: -1.342 local terms energy: -57.707443 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -89.789673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.789673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.789673 (E_RNA) where: Base-Base interactions energy: -33.074 where: short stacking energy: -26.323 Base-Backbone interact. energy: -0.166 local terms energy: -56.549430 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -262.449211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.449211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.449211 (E_RNA) where: Base-Base interactions energy: -173.953 where: short stacking energy: -80.867 Base-Backbone interact. energy: -0.396 local terms energy: -88.099822 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -25.760 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -242.128107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.128107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.128107 (E_RNA) where: Base-Base interactions energy: -158.349 where: short stacking energy: -66.578 Base-Backbone interact. energy: -0.459 local terms energy: -83.320718 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -258.546553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.546553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.546553 (E_RNA) where: Base-Base interactions energy: -169.095 where: short stacking energy: -70.691 Base-Backbone interact. energy: -0.167 local terms energy: -89.284610 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -207.016311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.016311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.016311 (E_RNA) where: Base-Base interactions energy: -136.292 where: short stacking energy: -59.571 Base-Backbone interact. energy: -2.102 local terms energy: -68.622776 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -9.251 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -163.236872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.236872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.236872 (E_RNA) where: Base-Base interactions energy: -95.590 where: short stacking energy: -56.350 Base-Backbone interact. energy: -0.687 local terms energy: -66.960207 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -141.568914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.568914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.568914 (E_RNA) where: Base-Base interactions energy: -83.517 where: short stacking energy: -36.127 Base-Backbone interact. energy: -0.258 local terms energy: -57.793751 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -6.805 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: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -102.782394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.782394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.782394 (E_RNA) where: Base-Base interactions energy: -38.433 where: short stacking energy: -38.433 Base-Backbone interact. energy: -0.952 local terms energy: -63.396809 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -100.023524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.023524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.023524 (E_RNA) where: Base-Base interactions energy: -43.356 where: short stacking energy: -41.248 Base-Backbone interact. energy: -0.290 local terms energy: -56.377541 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -86.664347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.664347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.664347 (E_RNA) where: Base-Base interactions energy: -29.353 where: short stacking energy: -29.464 Base-Backbone interact. energy: -0.172 local terms energy: -57.139308 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -81.665232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.665232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.665232 (E_RNA) where: Base-Base interactions energy: -30.416 where: short stacking energy: -28.770 Base-Backbone interact. energy: -0.248 local terms energy: -51.001120 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -241.398299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.398299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.398299 (E_RNA) where: Base-Base interactions energy: -159.954 where: short stacking energy: -72.282 Base-Backbone interact. energy: -1.058 local terms energy: -80.386406 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -20.762 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: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -256.405008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.405008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.405008 (E_RNA) where: Base-Base interactions energy: -171.855 where: short stacking energy: -72.300 Base-Backbone interact. energy: -0.013 local terms energy: -84.536665 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -11.754 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: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -198.342591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.342591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.342591 (E_RNA) where: Base-Base interactions energy: -123.296 where: short stacking energy: -67.054 Base-Backbone interact. energy: -0.159 local terms energy: -74.887872 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -233.612834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.612834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.612834 (E_RNA) where: Base-Base interactions energy: -161.380 where: short stacking energy: -63.781 Base-Backbone interact. energy: -0.113 local terms energy: -72.119372 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -12.391 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -175.744563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.744563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.744563 (E_RNA) where: Base-Base interactions energy: -95.795 where: short stacking energy: -56.653 Base-Backbone interact. energy: -0.355 local terms energy: -79.594712 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -10.258 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: 78 Temperature: 1.150000 Total energy: -148.354304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.354304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.354304 (E_RNA) where: Base-Base interactions energy: -75.284 where: short stacking energy: -44.231 Base-Backbone interact. energy: -0.117 local terms energy: -72.953365 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -10.509 flat angles P-C4'-P energy: -12.016 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -95.432762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.432762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.432762 (E_RNA) where: Base-Base interactions energy: -33.910 where: short stacking energy: -33.910 Base-Backbone interact. energy: -0.169 local terms energy: -61.353595 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -88.365514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.365514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.365514 (E_RNA) where: Base-Base interactions energy: -33.010 where: short stacking energy: -27.676 Base-Backbone interact. energy: -0.745 local terms energy: -54.611141 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -83.879203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.879203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.879203 (E_RNA) where: Base-Base interactions energy: -28.830 where: short stacking energy: -25.946 Base-Backbone interact. energy: -0.006 local terms energy: -55.043276 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -80.349176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.349176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.349176 (E_RNA) where: Base-Base interactions energy: -22.150 where: short stacking energy: -11.242 Base-Backbone interact. energy: -0.548 local terms energy: -57.651364 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -3.477 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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -239.780567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.780567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.780567 (E_RNA) where: Base-Base interactions energy: -151.343 where: short stacking energy: -61.821 Base-Backbone interact. energy: 0.598 local terms energy: -89.035945 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -260.635097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.635097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.635097 (E_RNA) where: Base-Base interactions energy: -173.750 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.012 local terms energy: -86.873013 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -25.997 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -215.746625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.746625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.746625 (E_RNA) where: Base-Base interactions energy: -134.374 where: short stacking energy: -70.496 Base-Backbone interact. energy: -0.210 local terms energy: -81.162356 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -237.563254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.563254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.563254 (E_RNA) where: Base-Base interactions energy: -150.536 where: short stacking energy: -68.293 Base-Backbone interact. energy: -0.314 local terms energy: -86.713268 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -162.813924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.813924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.813924 (E_RNA) where: Base-Base interactions energy: -96.477 where: short stacking energy: -46.456 Base-Backbone interact. energy: -0.064 local terms energy: -66.272869 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -13.788 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: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -136.258608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.258608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.258608 (E_RNA) where: Base-Base interactions energy: -69.339 where: short stacking energy: -41.046 Base-Backbone interact. energy: -0.015 local terms energy: -66.904060 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -97.309936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.309936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.309936 (E_RNA) where: Base-Base interactions energy: -38.542 where: short stacking energy: -37.788 Base-Backbone interact. energy: 0.097 local terms energy: -58.865038 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -100.845107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.845107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.845107 (E_RNA) where: Base-Base interactions energy: -41.320 where: short stacking energy: -39.284 Base-Backbone interact. energy: -0.035 local terms energy: -59.489939 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -10.125 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -79.009759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.009759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.009759 (E_RNA) where: Base-Base interactions energy: -22.411 where: short stacking energy: -22.411 Base-Backbone interact. energy: -0.304 local terms energy: -56.294443 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: 2.229 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: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -90.964916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.964916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.964916 (E_RNA) where: Base-Base interactions energy: -29.911 where: short stacking energy: -23.850 Base-Backbone interact. energy: -0.229 local terms energy: -60.824884 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -10.350 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -268.140270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.140270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.140270 (E_RNA) where: Base-Base interactions energy: -175.385 where: short stacking energy: -76.448 Base-Backbone interact. energy: -0.533 local terms energy: -92.222092 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -233.734449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.734449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.734449 (E_RNA) where: Base-Base interactions energy: -152.199 where: short stacking energy: -61.603 Base-Backbone interact. energy: -1.121 local terms energy: -80.414358 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -16.623 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: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -208.625389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.625389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.625389 (E_RNA) where: Base-Base interactions energy: -127.618 where: short stacking energy: -63.188 Base-Backbone interact. energy: 0.409 local terms energy: -81.416027 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -237.620968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.620968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.620968 (E_RNA) where: Base-Base interactions energy: -161.194 where: short stacking energy: -64.649 Base-Backbone interact. energy: -0.377 local terms energy: -76.049775 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -7.324 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: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -189.622355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.622355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.622355 (E_RNA) where: Base-Base interactions energy: -111.178 where: short stacking energy: -58.394 Base-Backbone interact. energy: -0.491 local terms energy: -77.953784 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -20.279 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -108.756872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.756872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.756872 (E_RNA) where: Base-Base interactions energy: -37.490 where: short stacking energy: -32.034 Base-Backbone interact. energy: -0.696 local terms energy: -70.570706 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -97.321973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.321973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.321973 (E_RNA) where: Base-Base interactions energy: -37.886 where: short stacking energy: -32.160 Base-Backbone interact. energy: 0.321 local terms energy: -59.756806 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -90.068553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.068553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.068553 (E_RNA) where: Base-Base interactions energy: -33.677 where: short stacking energy: -24.096 Base-Backbone interact. energy: -0.009 local terms energy: -56.382223 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -84.396183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.396183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.396183 (E_RNA) where: Base-Base interactions energy: -34.815 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.357 local terms energy: -49.224391 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -8.848 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -87.965800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.965800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.965800 (E_RNA) where: Base-Base interactions energy: -31.513 where: short stacking energy: -29.214 Base-Backbone interact. energy: 0.829 local terms energy: -57.282050 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -8.047 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: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -262.873128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.873128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.873128 (E_RNA) where: Base-Base interactions energy: -171.674 where: short stacking energy: -74.852 Base-Backbone interact. energy: -0.481 local terms energy: -90.718351 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -217.796917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.796917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.796917 (E_RNA) where: Base-Base interactions energy: -137.044 where: short stacking energy: -69.791 Base-Backbone interact. energy: 0.633 local terms energy: -81.386100 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -16.583 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -225.705040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.705040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.705040 (E_RNA) where: Base-Base interactions energy: -149.490 where: short stacking energy: -56.713 Base-Backbone interact. energy: -0.217 local terms energy: -75.998603 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -236.491736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.491736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.491736 (E_RNA) where: Base-Base interactions energy: -154.973 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.015 local terms energy: -81.504355 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -175.999095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.999095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.999095 (E_RNA) where: Base-Base interactions energy: -105.755 where: short stacking energy: -47.571 Base-Backbone interact. energy: 0.079 local terms energy: -70.323783 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -10.273 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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -111.624359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.624359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.624359 (E_RNA) where: Base-Base interactions energy: -54.146 where: short stacking energy: -30.606 Base-Backbone interact. energy: -0.350 local terms energy: -57.128588 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -90.761857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.761857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.761857 (E_RNA) where: Base-Base interactions energy: -28.874 where: short stacking energy: -28.874 Base-Backbone interact. energy: -0.127 local terms energy: -61.760082 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -86.947389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.947389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.947389 (E_RNA) where: Base-Base interactions energy: -35.511 where: short stacking energy: -21.396 Base-Backbone interact. energy: -0.298 local terms energy: -51.138838 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -85.287872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.287872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.287872 (E_RNA) where: Base-Base interactions energy: -28.142 where: short stacking energy: -25.101 Base-Backbone interact. energy: -0.351 local terms energy: -56.794897 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -6.922 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: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -88.367667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.367667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.367667 (E_RNA) where: Base-Base interactions energy: -36.339 where: short stacking energy: -16.108 Base-Backbone interact. energy: -0.631 local terms energy: -51.397202 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: 0.535 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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -253.376132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.376132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.376132 (E_RNA) where: Base-Base interactions energy: -170.947 where: short stacking energy: -74.415 Base-Backbone interact. energy: -0.001 local terms energy: -82.428175 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -22.179 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -207.791642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.791642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.791642 (E_RNA) where: Base-Base interactions energy: -119.237 where: short stacking energy: -60.542 Base-Backbone interact. energy: -0.051 local terms energy: -88.502953 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -246.421898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.421898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.421898 (E_RNA) where: Base-Base interactions energy: -168.801 where: short stacking energy: -68.437 Base-Backbone interact. energy: 3.479 local terms energy: -81.100154 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -21.529 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: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -228.633089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.633089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.633089 (E_RNA) where: Base-Base interactions energy: -144.311 where: short stacking energy: -57.296 Base-Backbone interact. energy: -1.663 local terms energy: -82.658582 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -17.354 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: 82 Temperature: 1.100000 Total energy: -175.942632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.942632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.942632 (E_RNA) where: Base-Base interactions energy: -105.530 where: short stacking energy: -49.841 Base-Backbone interact. energy: -0.782 local terms energy: -69.630487 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -122.491349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.491349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.491349 (E_RNA) where: Base-Base interactions energy: -65.149 where: short stacking energy: -28.702 Base-Backbone interact. energy: -0.530 local terms energy: -56.811617 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: 3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -92.415920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.415920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.415920 (E_RNA) where: Base-Base interactions energy: -30.947 where: short stacking energy: -23.304 Base-Backbone interact. energy: -0.169 local terms energy: -61.299316 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -5.177 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: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -92.194641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.194641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.194641 (E_RNA) where: Base-Base interactions energy: -34.012 where: short stacking energy: -29.687 Base-Backbone interact. energy: -0.304 local terms energy: -57.878619 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -8.813 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -5.534 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -97.909049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.909049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.909049 (E_RNA) where: Base-Base interactions energy: -37.226 where: short stacking energy: -36.265 Base-Backbone interact. energy: -0.075 local terms energy: -60.608598 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -6.624 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -81.086713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.086713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.086713 (E_RNA) where: Base-Base interactions energy: -30.471 where: short stacking energy: -20.868 Base-Backbone interact. energy: -0.359 local terms energy: -50.256978 where: bonds (distance) C4'-P energy: -8.702 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: 0.776 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: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -261.261649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.261649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.261649 (E_RNA) where: Base-Base interactions energy: -173.696 where: short stacking energy: -77.441 Base-Backbone interact. energy: -0.165 local terms energy: -87.400236 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -252.088242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.088242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.088242 (E_RNA) where: Base-Base interactions energy: -165.149 where: short stacking energy: -66.965 Base-Backbone interact. energy: -0.002 local terms energy: -86.937278 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -15.135 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: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -197.871616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.871616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.871616 (E_RNA) where: Base-Base interactions energy: -120.948 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.059 local terms energy: -76.864894 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -217.596707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.596707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.596707 (E_RNA) where: Base-Base interactions energy: -143.893 where: short stacking energy: -57.954 Base-Backbone interact. energy: -0.248 local terms energy: -73.455735 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -165.720646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.720646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.720646 (E_RNA) where: Base-Base interactions energy: -92.963 where: short stacking energy: -49.166 Base-Backbone interact. energy: -0.180 local terms energy: -72.577521 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -15.148 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -103.321067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.321067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.321067 (E_RNA) where: Base-Base interactions energy: -44.040 where: short stacking energy: -33.860 Base-Backbone interact. energy: 0.161 local terms energy: -59.442259 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -5.878 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: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -120.815368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.815368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.815368 (E_RNA) where: Base-Base interactions energy: -66.840 where: short stacking energy: -27.297 Base-Backbone interact. energy: -0.061 local terms energy: -53.914443 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -94.524384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.524384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.524384 (E_RNA) where: Base-Base interactions energy: -35.105 where: short stacking energy: -35.105 Base-Backbone interact. energy: -0.079 local terms energy: -59.339683 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -7.714 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: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -82.501854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.501854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.501854 (E_RNA) where: Base-Base interactions energy: -32.001 where: short stacking energy: -31.835 Base-Backbone interact. energy: -0.125 local terms energy: -50.375154 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -11.112 flat angles P-C4'-P energy: -9.709 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: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -75.801599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.801599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.801599 (E_RNA) where: Base-Base interactions energy: -26.475 where: short stacking energy: -26.475 Base-Backbone interact. energy: -0.174 local terms energy: -49.152648 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -1.087 tors. eta vs tors. theta energy: 0.088 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: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -247.824339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.824339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.824339 (E_RNA) where: Base-Base interactions energy: -161.660 where: short stacking energy: -66.838 Base-Backbone interact. energy: -0.294 local terms energy: -85.871039 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -21.200 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: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -255.265994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.265994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.265994 (E_RNA) where: Base-Base interactions energy: -167.458 where: short stacking energy: -74.207 Base-Backbone interact. energy: -0.002 local terms energy: -87.805360 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -192.890348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.890348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.890348 (E_RNA) where: Base-Base interactions energy: -121.487 where: short stacking energy: -48.179 Base-Backbone interact. energy: -0.709 local terms energy: -70.693984 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -7.554 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: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -169.648579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.648579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.648579 (E_RNA) where: Base-Base interactions energy: -94.418 where: short stacking energy: -47.982 Base-Backbone interact. energy: -0.150 local terms energy: -75.081019 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -182.314396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.314396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.314396 (E_RNA) where: Base-Base interactions energy: -106.082 where: short stacking energy: -56.041 Base-Backbone interact. energy: -0.027 local terms energy: -76.205437 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -15.954 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: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -99.885680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.885680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.885680 (E_RNA) where: Base-Base interactions energy: -39.129 where: short stacking energy: -39.129 Base-Backbone interact. energy: -0.123 local terms energy: -60.633459 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -11.469 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: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -90.699313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.699313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.699313 (E_RNA) where: Base-Base interactions energy: -30.088 where: short stacking energy: -26.373 Base-Backbone interact. energy: -0.282 local terms energy: -60.328939 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -107.134344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.134344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.134344 (E_RNA) where: Base-Base interactions energy: -51.318 where: short stacking energy: -20.924 Base-Backbone interact. energy: 0.806 local terms energy: -56.622743 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -0.790 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: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -76.190054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.190054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.190054 (E_RNA) where: Base-Base interactions energy: -21.609 where: short stacking energy: -17.482 Base-Backbone interact. energy: -0.078 local terms energy: -54.503215 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -85.216111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216111 (E_RNA) where: Base-Base interactions energy: -38.404 where: short stacking energy: -27.393 Base-Backbone interact. energy: -0.777 local terms energy: -46.035007 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -5.260 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: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -264.970795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.970795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.970795 (E_RNA) where: Base-Base interactions energy: -168.541 where: short stacking energy: -76.318 Base-Backbone interact. energy: -0.172 local terms energy: -96.257763 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -256.835436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.835436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.835436 (E_RNA) where: Base-Base interactions energy: -181.431 where: short stacking energy: -73.396 Base-Backbone interact. energy: -0.219 local terms energy: -75.185235 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -193.944149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.944149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.944149 (E_RNA) where: Base-Base interactions energy: -113.973 where: short stacking energy: -58.716 Base-Backbone interact. energy: -0.116 local terms energy: -79.855809 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -18.318 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -156.959689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.959689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.959689 (E_RNA) where: Base-Base interactions energy: -80.698 where: short stacking energy: -52.153 Base-Backbone interact. energy: -0.184 local terms energy: -76.077497 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -14.076 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: 85 Temperature: 1.100000 Total energy: -172.873747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.873747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.873747 (E_RNA) where: Base-Base interactions energy: -106.195 where: short stacking energy: -51.540 Base-Backbone interact. energy: -0.117 local terms energy: -66.562124 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -9.510 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: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -98.030287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.030287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.030287 (E_RNA) where: Base-Base interactions energy: -41.468 where: short stacking energy: -25.226 Base-Backbone interact. energy: -1.959 local terms energy: -54.602555 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -0.984 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: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -95.871740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.871740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.871740 (E_RNA) where: Base-Base interactions energy: -34.122 where: short stacking energy: -34.122 Base-Backbone interact. energy: -0.010 local terms energy: -61.739646 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -4.442 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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -98.324294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.324294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.324294 (E_RNA) where: Base-Base interactions energy: -38.234 where: short stacking energy: -27.151 Base-Backbone interact. energy: -0.338 local terms energy: -59.752010 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -88.889405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.889405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.889405 (E_RNA) where: Base-Base interactions energy: -33.933 where: short stacking energy: -26.002 Base-Backbone interact. energy: -0.558 local terms energy: -54.398707 where: bonds (distance) C4'-P energy: -10.677 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -2.866 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: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -80.946719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.946719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.946719 (E_RNA) where: Base-Base interactions energy: -19.997 where: short stacking energy: -18.287 Base-Backbone interact. energy: 0.786 local terms energy: -61.735918 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -2.592 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: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -264.037816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.037816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.037816 (E_RNA) where: Base-Base interactions energy: -168.209 where: short stacking energy: -71.912 Base-Backbone interact. energy: -0.662 local terms energy: -95.166716 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -258.941519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.941519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.941519 (E_RNA) where: Base-Base interactions energy: -179.894 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.257 local terms energy: -78.790868 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -199.178237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.178237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.178237 (E_RNA) where: Base-Base interactions energy: -123.250 where: short stacking energy: -61.467 Base-Backbone interact. energy: -0.156 local terms energy: -75.772029 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -167.958881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.958881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.958881 (E_RNA) where: Base-Base interactions energy: -100.500 where: short stacking energy: -51.029 Base-Backbone interact. energy: -0.243 local terms energy: -67.215654 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -10.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -181.793533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.793533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.793533 (E_RNA) where: Base-Base interactions energy: -109.880 where: short stacking energy: -55.981 Base-Backbone interact. energy: -0.756 local terms energy: -71.158266 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -111.328839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.328839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.328839 (E_RNA) where: Base-Base interactions energy: -46.342 where: short stacking energy: -34.231 Base-Backbone interact. energy: -0.076 local terms energy: -64.911497 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -10.838 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -97.609117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.609117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.609117 (E_RNA) where: Base-Base interactions energy: -33.922 where: short stacking energy: -30.146 Base-Backbone interact. energy: -0.310 local terms energy: -63.376412 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -2.834 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: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -91.892561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.892561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.892561 (E_RNA) where: Base-Base interactions energy: -32.361 where: short stacking energy: -32.098 Base-Backbone interact. energy: -0.517 local terms energy: -59.014803 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -9.888 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: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -83.456491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.456491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.456491 (E_RNA) where: Base-Base interactions energy: -28.719 where: short stacking energy: -28.719 Base-Backbone interact. energy: -0.063 local terms energy: -54.675173 where: bonds (distance) C4'-P energy: -6.530 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -1.901 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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -88.343856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.343856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.343856 (E_RNA) where: Base-Base interactions energy: -40.067 where: short stacking energy: -19.576 Base-Backbone interact. energy: -0.146 local terms energy: -48.131002 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: 0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -263.290701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.290701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.290701 (E_RNA) where: Base-Base interactions energy: -172.494 where: short stacking energy: -77.841 Base-Backbone interact. energy: -0.102 local terms energy: -90.694707 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -26.062 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: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -253.721114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.721114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.721114 (E_RNA) where: Base-Base interactions energy: -172.518 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.392 local terms energy: -80.811411 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -25.033 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -206.766658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.766658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.766658 (E_RNA) where: Base-Base interactions energy: -117.999 where: short stacking energy: -59.242 Base-Backbone interact. energy: -0.516 local terms energy: -88.251981 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -23.129 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: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -166.169095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.169095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.169095 (E_RNA) where: Base-Base interactions energy: -94.028 where: short stacking energy: -54.398 Base-Backbone interact. energy: -0.231 local terms energy: -71.909437 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -184.758933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.758933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.758933 (E_RNA) where: Base-Base interactions energy: -106.847 where: short stacking energy: -49.461 Base-Backbone interact. energy: 0.024 local terms energy: -77.935190 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -106.873764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.873764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.873764 (E_RNA) where: Base-Base interactions energy: -47.281 where: short stacking energy: -38.972 Base-Backbone interact. energy: -0.076 local terms energy: -59.516481 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -12.281 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: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -106.639161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.639161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.639161 (E_RNA) where: Base-Base interactions energy: -43.977 where: short stacking energy: -43.977 Base-Backbone interact. energy: -0.101 local terms energy: -62.561863 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -95.521967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.521967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.521967 (E_RNA) where: Base-Base interactions energy: -42.387 where: short stacking energy: -34.604 Base-Backbone interact. energy: -0.213 local terms energy: -52.921943 where: bonds (distance) C4'-P energy: -3.678 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -81.474367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.474367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.474367 (E_RNA) where: Base-Base interactions energy: -25.549 where: short stacking energy: -25.549 Base-Backbone interact. energy: -0.287 local terms energy: -55.637466 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -92.921134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.921134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.921134 (E_RNA) where: Base-Base interactions energy: -38.101 where: short stacking energy: -24.389 Base-Backbone interact. energy: -0.752 local terms energy: -54.068754 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -9.894 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -10.687 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: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -262.179324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.179324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.179324 (E_RNA) where: Base-Base interactions energy: -171.172 where: short stacking energy: -76.775 Base-Backbone interact. energy: 0.274 local terms energy: -91.281862 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -263.469668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.469668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.469668 (E_RNA) where: Base-Base interactions energy: -171.756 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.002 local terms energy: -91.712436 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -26.520 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: 88 Temperature: 1.000000 Total energy: -200.137778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.137778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.137778 (E_RNA) where: Base-Base interactions energy: -118.011 where: short stacking energy: -59.037 Base-Backbone interact. energy: -0.152 local terms energy: -81.974187 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -14.958 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: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -177.012280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.012280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.012280 (E_RNA) where: Base-Base interactions energy: -121.134 where: short stacking energy: -48.575 Base-Backbone interact. energy: -0.360 local terms energy: -55.518087 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -6.930 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -192.669849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.669849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.669849 (E_RNA) where: Base-Base interactions energy: -111.726 where: short stacking energy: -56.175 Base-Backbone interact. energy: -0.322 local terms energy: -80.622309 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -140.860362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.860362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.860362 (E_RNA) where: Base-Base interactions energy: -73.526 where: short stacking energy: -45.242 Base-Backbone interact. energy: -0.592 local terms energy: -66.742475 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -107.575503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.575503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.575503 (E_RNA) where: Base-Base interactions energy: -45.975 where: short stacking energy: -45.249 Base-Backbone interact. energy: -0.285 local terms energy: -61.315220 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -12.992 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: 88 Temperature: 1.250000 Total energy: -87.933116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.933116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.933116 (E_RNA) where: Base-Base interactions energy: -29.447 where: short stacking energy: -22.364 Base-Backbone interact. energy: -0.528 local terms energy: -57.958448 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -12.018 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -93.614563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.614563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.614563 (E_RNA) where: Base-Base interactions energy: -35.137 where: short stacking energy: -32.234 Base-Backbone interact. energy: 1.056 local terms energy: -59.533024 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -100.116255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.116255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.116255 (E_RNA) where: Base-Base interactions energy: -47.161 where: short stacking energy: -29.806 Base-Backbone interact. energy: -0.345 local terms energy: -52.609883 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -0.262 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: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -262.582008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.582008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.582008 (E_RNA) where: Base-Base interactions energy: -174.234 where: short stacking energy: -72.956 Base-Backbone interact. energy: -0.009 local terms energy: -88.339472 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -263.766669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.766669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.766669 (E_RNA) where: Base-Base interactions energy: -174.935 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.121 local terms energy: -88.710086 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -7.778 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: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -193.858841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.858841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.858841 (E_RNA) where: Base-Base interactions energy: -120.953 where: short stacking energy: -62.735 Base-Backbone interact. energy: 0.541 local terms energy: -73.445917 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -17.936 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: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -190.366014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.366014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.366014 (E_RNA) where: Base-Base interactions energy: -117.403 where: short stacking energy: -61.905 Base-Backbone interact. energy: -0.204 local terms energy: -72.759251 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -17.716 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: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -166.798682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.798682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.798682 (E_RNA) where: Base-Base interactions energy: -91.553 where: short stacking energy: -45.228 Base-Backbone interact. energy: -0.626 local terms energy: -74.619836 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -14.497 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: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -148.166355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.166355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.166355 (E_RNA) where: Base-Base interactions energy: -86.990 where: short stacking energy: -40.055 Base-Backbone interact. energy: -0.078 local terms energy: -61.098484 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -8.338 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -134.811299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.811299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.811299 (E_RNA) where: Base-Base interactions energy: -82.017 where: short stacking energy: -50.110 Base-Backbone interact. energy: -0.094 local terms energy: -52.700611 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -9.070 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: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -87.362692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.362692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.362692 (E_RNA) where: Base-Base interactions energy: -31.351 where: short stacking energy: -29.377 Base-Backbone interact. energy: -0.359 local terms energy: -55.653105 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -82.613357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.613357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.613357 (E_RNA) where: Base-Base interactions energy: -23.417 where: short stacking energy: -20.044 Base-Backbone interact. energy: 0.356 local terms energy: -59.552262 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -84.982106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.982106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.982106 (E_RNA) where: Base-Base interactions energy: -29.049 where: short stacking energy: -23.455 Base-Backbone interact. energy: -0.080 local terms energy: -55.853107 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -6.996 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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -265.655811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.655811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.655811 (E_RNA) where: Base-Base interactions energy: -177.915 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.004 local terms energy: -87.736523 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -265.004961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.004961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.004961 (E_RNA) where: Base-Base interactions energy: -179.399 where: short stacking energy: -82.057 Base-Backbone interact. energy: -0.040 local terms energy: -85.565327 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -203.621272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.621272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.621272 (E_RNA) where: Base-Base interactions energy: -117.450 where: short stacking energy: -65.916 Base-Backbone interact. energy: -0.005 local terms energy: -86.166394 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -192.175455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.175455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.175455 (E_RNA) where: Base-Base interactions energy: -117.250 where: short stacking energy: -61.968 Base-Backbone interact. energy: -0.008 local terms energy: -74.917925 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -19.552 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -165.684472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.684472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.684472 (E_RNA) where: Base-Base interactions energy: -87.810 where: short stacking energy: -48.352 Base-Backbone interact. energy: -0.013 local terms energy: -77.861451 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -155.076085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.076085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.076085 (E_RNA) where: Base-Base interactions energy: -90.326 where: short stacking energy: -32.749 Base-Backbone interact. energy: -2.366 local terms energy: -62.384225 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -145.708065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.708065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.708065 (E_RNA) where: Base-Base interactions energy: -85.912 where: short stacking energy: -42.540 Base-Backbone interact. energy: -0.171 local terms energy: -59.624877 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -99.143577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.143577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.143577 (E_RNA) where: Base-Base interactions energy: -48.736 where: short stacking energy: -48.736 Base-Backbone interact. energy: -0.146 local terms energy: -50.260668 where: bonds (distance) C4'-P energy: -9.235 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -4.422 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -90.615478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.615478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.615478 (E_RNA) where: Base-Base interactions energy: -34.796 where: short stacking energy: -27.606 Base-Backbone interact. energy: -0.054 local terms energy: -55.765316 where: bonds (distance) C4'-P energy: -7.818 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -78.285914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.285914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.285914 (E_RNA) where: Base-Base interactions energy: -25.122 where: short stacking energy: -21.960 Base-Backbone interact. energy: -0.001 local terms energy: -53.162963 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -266.668495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.668495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.668495 (E_RNA) where: Base-Base interactions energy: -178.525 where: short stacking energy: -76.417 Base-Backbone interact. energy: -0.002 local terms energy: -88.141291 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -265.206773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.206773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.206773 (E_RNA) where: Base-Base interactions energy: -178.507 where: short stacking energy: -79.687 Base-Backbone interact. energy: -0.322 local terms energy: -86.377937 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -25.712 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: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -190.207526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.207526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.207526 (E_RNA) where: Base-Base interactions energy: -111.567 where: short stacking energy: -50.520 Base-Backbone interact. energy: -1.001 local terms energy: -77.638929 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -170.571857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.571857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.571857 (E_RNA) where: Base-Base interactions energy: -101.008 where: short stacking energy: -60.824 Base-Backbone interact. energy: -0.011 local terms energy: -69.553034 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -10.967 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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -171.551735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.551735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.551735 (E_RNA) where: Base-Base interactions energy: -100.574 where: short stacking energy: -45.754 Base-Backbone interact. energy: -0.669 local terms energy: -70.308778 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -11.660 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -144.121359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.121359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.121359 (E_RNA) where: Base-Base interactions energy: -76.613 where: short stacking energy: -46.770 Base-Backbone interact. energy: -0.200 local terms energy: -67.307758 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -9.162 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -154.029288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.029288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.029288 (E_RNA) where: Base-Base interactions energy: -88.945 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.738 local terms energy: -64.346396 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -10.916 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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -86.744325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.744325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.744325 (E_RNA) where: Base-Base interactions energy: -22.982 where: short stacking energy: -22.954 Base-Backbone interact. energy: 0.248 local terms energy: -64.011085 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -8.076 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -92.974378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.974378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.974378 (E_RNA) where: Base-Base interactions energy: -40.284 where: short stacking energy: -37.075 Base-Backbone interact. energy: -0.176 local terms energy: -52.514423 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -4.203 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -86.570888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.570888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.570888 (E_RNA) where: Base-Base interactions energy: -36.353 where: short stacking energy: -28.088 Base-Backbone interact. energy: -0.236 local terms energy: -49.981516 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -3.278 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -267.454610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.454610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.454610 (E_RNA) where: Base-Base interactions energy: -180.766 where: short stacking energy: -78.083 Base-Backbone interact. energy: -0.002 local terms energy: -86.686244 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -23.608 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -259.973702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.973702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.973702 (E_RNA) where: Base-Base interactions energy: -172.832 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.001 local terms energy: -87.140634 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -174.388916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.388916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.388916 (E_RNA) where: Base-Base interactions energy: -100.507 where: short stacking energy: -47.770 Base-Backbone interact. energy: -0.165 local terms energy: -73.716905 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -199.530200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.530200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.530200 (E_RNA) where: Base-Base interactions energy: -131.130 where: short stacking energy: -69.248 Base-Backbone interact. energy: -0.045 local terms energy: -68.355106 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -16.454 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -189.640151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.640151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.640151 (E_RNA) where: Base-Base interactions energy: -119.496 where: short stacking energy: -54.514 Base-Backbone interact. energy: -0.691 local terms energy: -69.453179 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -10.800 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -154.641494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.641494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.641494 (E_RNA) where: Base-Base interactions energy: -83.985 where: short stacking energy: -50.787 Base-Backbone interact. energy: -1.347 local terms energy: -69.309633 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -12.953 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: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -92.734368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.734368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.734368 (E_RNA) where: Base-Base interactions energy: -32.683 where: short stacking energy: -31.386 Base-Backbone interact. energy: -0.245 local terms energy: -59.807022 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -141.459567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.459567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.459567 (E_RNA) where: Base-Base interactions energy: -88.757 where: short stacking energy: -38.280 Base-Backbone interact. energy: -0.102 local terms energy: -52.600627 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -83.702470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.702470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.702470 (E_RNA) where: Base-Base interactions energy: -21.844 where: short stacking energy: -21.844 Base-Backbone interact. energy: -0.318 local terms energy: -61.540670 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -71.398867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.398867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.398867 (E_RNA) where: Base-Base interactions energy: -23.804 where: short stacking energy: -20.505 Base-Backbone interact. energy: 0.709 local terms energy: -48.304196 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -266.903554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.903554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.903554 (E_RNA) where: Base-Base interactions energy: -188.245 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.013 local terms energy: -78.646066 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -22.136 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: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -256.820157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.820157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.820157 (E_RNA) where: Base-Base interactions energy: -169.519 where: short stacking energy: -80.897 Base-Backbone interact. energy: -0.275 local terms energy: -87.026943 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -25.483 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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -179.635955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.635955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.635955 (E_RNA) where: Base-Base interactions energy: -107.786 where: short stacking energy: -60.836 Base-Backbone interact. energy: -0.002 local terms energy: -71.848297 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -16.733 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -192.908032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.908032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.908032 (E_RNA) where: Base-Base interactions energy: -116.755 where: short stacking energy: -55.625 Base-Backbone interact. energy: 0.312 local terms energy: -76.465446 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -187.690619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.690619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.690619 (E_RNA) where: Base-Base interactions energy: -111.589 where: short stacking energy: -58.368 Base-Backbone interact. energy: -0.373 local terms energy: -75.729365 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -15.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -158.586529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.586529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.586529 (E_RNA) where: Base-Base interactions energy: -82.341 where: short stacking energy: -52.473 Base-Backbone interact. energy: -0.015 local terms energy: -76.230891 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -14.569 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -95.362766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.362766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.362766 (E_RNA) where: Base-Base interactions energy: -37.602 where: short stacking energy: -35.265 Base-Backbone interact. energy: 0.475 local terms energy: -58.236126 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -134.528792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.528792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.528792 (E_RNA) where: Base-Base interactions energy: -79.449 where: short stacking energy: -38.419 Base-Backbone interact. energy: 1.021 local terms energy: -56.100030 where: bonds (distance) C4'-P energy: -6.457 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -6.609 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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -86.098918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.098918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.098918 (E_RNA) where: Base-Base interactions energy: -30.006 where: short stacking energy: -25.598 Base-Backbone interact. energy: 2.766 local terms energy: -58.858841 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: 2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -87.829845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.829845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.829845 (E_RNA) where: Base-Base interactions energy: -32.524 where: short stacking energy: -32.261 Base-Backbone interact. energy: -0.292 local terms energy: -55.013450 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -3.714 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -262.942565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.942565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.942565 (E_RNA) where: Base-Base interactions energy: -176.326 where: short stacking energy: -71.789 Base-Backbone interact. energy: 0.411 local terms energy: -87.027106 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -24.490 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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -250.551020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.551020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.551020 (E_RNA) where: Base-Base interactions energy: -161.481 where: short stacking energy: -67.536 Base-Backbone interact. energy: -0.028 local terms energy: -89.042235 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -13.819 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: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -194.145073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.145073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.145073 (E_RNA) where: Base-Base interactions energy: -118.234 where: short stacking energy: -60.019 Base-Backbone interact. energy: -0.097 local terms energy: -75.814340 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -14.970 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -167.225633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.225633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.225633 (E_RNA) where: Base-Base interactions energy: -99.694 where: short stacking energy: -44.827 Base-Backbone interact. energy: -0.137 local terms energy: -67.394270 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -7.931 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -199.794730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.794730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.794730 (E_RNA) where: Base-Base interactions energy: -121.607 where: short stacking energy: -63.647 Base-Backbone interact. energy: -0.419 local terms energy: -77.768741 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -127.048326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.048326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.048326 (E_RNA) where: Base-Base interactions energy: -76.959 where: short stacking energy: -35.256 Base-Backbone interact. energy: 0.227 local terms energy: -50.316046 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: 0.024 tors. eta vs tors. theta energy: -5.392 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -144.804963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.804963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.804963 (E_RNA) where: Base-Base interactions energy: -77.646 where: short stacking energy: -38.534 Base-Backbone interact. energy: -0.956 local terms energy: -66.203106 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -12.360 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: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -93.006440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.006440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.006440 (E_RNA) where: Base-Base interactions energy: -24.534 where: short stacking energy: -20.909 Base-Backbone interact. energy: -0.268 local terms energy: -68.204914 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -89.050172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.050172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.050172 (E_RNA) where: Base-Base interactions energy: -36.225 where: short stacking energy: -34.534 Base-Backbone interact. energy: -0.028 local terms energy: -52.797297 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -7.141 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -73.299030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.299030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.299030 (E_RNA) where: Base-Base interactions energy: -25.654 where: short stacking energy: -25.654 Base-Backbone interact. energy: -0.554 local terms energy: -47.091364 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -8.334 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: 0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -260.638255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.638255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.638255 (E_RNA) where: Base-Base interactions energy: -177.894 where: short stacking energy: -74.857 Base-Backbone interact. energy: -0.008 local terms energy: -82.736480 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -254.668102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.668102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.668102 (E_RNA) where: Base-Base interactions energy: -170.453 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.001 local terms energy: -84.214829 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -214.360008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.360008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.360008 (E_RNA) where: Base-Base interactions energy: -130.911 where: short stacking energy: -67.739 Base-Backbone interact. energy: -0.469 local terms energy: -82.979890 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -183.643271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.643271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.643271 (E_RNA) where: Base-Base interactions energy: -107.350 where: short stacking energy: -57.472 Base-Backbone interact. energy: -0.105 local terms energy: -76.187951 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -16.563 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: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -154.635344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.635344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.635344 (E_RNA) where: Base-Base interactions energy: -92.757 where: short stacking energy: -44.486 Base-Backbone interact. energy: -0.352 local terms energy: -61.525972 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -5.827 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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -153.676685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.676685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.676685 (E_RNA) where: Base-Base interactions energy: -92.226 where: short stacking energy: -44.411 Base-Backbone interact. energy: -0.595 local terms energy: -60.855433 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -99.730622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.730622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.730622 (E_RNA) where: Base-Base interactions energy: -32.069 where: short stacking energy: -32.069 Base-Backbone interact. energy: -0.273 local terms energy: -67.388187 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -82.544341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.544341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.544341 (E_RNA) where: Base-Base interactions energy: -39.364 where: short stacking energy: -28.300 Base-Backbone interact. energy: -0.264 local terms energy: -42.916259 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: 1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -88.836662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.836662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.836662 (E_RNA) where: Base-Base interactions energy: -34.420 where: short stacking energy: -22.675 Base-Backbone interact. energy: -1.209 local terms energy: -53.206810 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -85.237732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.237732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.237732 (E_RNA) where: Base-Base interactions energy: -33.088 where: short stacking energy: -6.049 Base-Backbone interact. energy: -0.271 local terms energy: -51.878320 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: 2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -263.732988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.732988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.732988 (E_RNA) where: Base-Base interactions energy: -171.121 where: short stacking energy: -74.829 Base-Backbone interact. energy: -0.114 local terms energy: -92.497583 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -258.583363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.583363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.583363 (E_RNA) where: Base-Base interactions energy: -172.877 where: short stacking energy: -73.662 Base-Backbone interact. energy: -0.490 local terms energy: -85.216237 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -201.810109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.810109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.810109 (E_RNA) where: Base-Base interactions energy: -123.243 where: short stacking energy: -65.056 Base-Backbone interact. energy: -0.415 local terms energy: -78.151689 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -197.619344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.619344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.619344 (E_RNA) where: Base-Base interactions energy: -121.166 where: short stacking energy: -52.788 Base-Backbone interact. energy: -0.397 local terms energy: -76.056278 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -11.528 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: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -160.659342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.659342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.659342 (E_RNA) where: Base-Base interactions energy: -96.300 where: short stacking energy: -43.548 Base-Backbone interact. energy: -0.392 local terms energy: -63.967131 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -155.581974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.581974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.581974 (E_RNA) where: Base-Base interactions energy: -86.514 where: short stacking energy: -48.911 Base-Backbone interact. energy: -0.115 local terms energy: -68.953118 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -12.307 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -131.472493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.472493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.472493 (E_RNA) where: Base-Base interactions energy: -63.175 where: short stacking energy: -32.459 Base-Backbone interact. energy: -0.046 local terms energy: -68.250847 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -11.769 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -87.684177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.684177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.684177 (E_RNA) where: Base-Base interactions energy: -28.613 where: short stacking energy: -28.141 Base-Backbone interact. energy: -0.278 local terms energy: -58.793397 where: bonds (distance) C4'-P energy: -10.583 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -82.423338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.423338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.423338 (E_RNA) where: Base-Base interactions energy: -28.606 where: short stacking energy: -28.606 Base-Backbone interact. energy: -0.377 local terms energy: -53.440570 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -5.757 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: 96 Temperature: 1.350000 Total energy: -82.239645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.239645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.239645 (E_RNA) where: Base-Base interactions energy: -28.352 where: short stacking energy: -20.677 Base-Backbone interact. energy: 0.180 local terms energy: -54.067526 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -5.626 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: 0.063 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: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -253.992433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.992433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.992433 (E_RNA) where: Base-Base interactions energy: -170.270 where: short stacking energy: -71.569 Base-Backbone interact. energy: -0.413 local terms energy: -83.309369 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -15.997 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: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -263.737952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.737952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.737952 (E_RNA) where: Base-Base interactions energy: -181.796 where: short stacking energy: -77.805 Base-Backbone interact. energy: -0.142 local terms energy: -81.800077 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -8.951 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: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -182.706533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.706533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.706533 (E_RNA) where: Base-Base interactions energy: -107.665 where: short stacking energy: -50.531 Base-Backbone interact. energy: -0.010 local terms energy: -75.031750 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -192.859623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.859623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.859623 (E_RNA) where: Base-Base interactions energy: -117.838 where: short stacking energy: -61.413 Base-Backbone interact. energy: -0.193 local terms energy: -74.828948 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -147.481398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.481398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.481398 (E_RNA) where: Base-Base interactions energy: -84.997 where: short stacking energy: -50.615 Base-Backbone interact. energy: -0.131 local terms energy: -62.354243 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -10.017 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -136.850588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.850588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.850588 (E_RNA) where: Base-Base interactions energy: -76.036 where: short stacking energy: -41.010 Base-Backbone interact. energy: -0.420 local terms energy: -60.394655 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -96.347831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.347831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.347831 (E_RNA) where: Base-Base interactions energy: -37.555 where: short stacking energy: -20.900 Base-Backbone interact. energy: -0.122 local terms energy: -58.670725 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -7.313 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: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -105.653834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.653834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.653834 (E_RNA) where: Base-Base interactions energy: -48.663 where: short stacking energy: -40.915 Base-Backbone interact. energy: -0.193 local terms energy: -56.797186 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -8.703 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -84.112775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.112775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.112775 (E_RNA) where: Base-Base interactions energy: -23.191 where: short stacking energy: -23.191 Base-Backbone interact. energy: -0.135 local terms energy: -60.786736 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -4.269 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: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -92.670126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.670126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.670126 (E_RNA) where: Base-Base interactions energy: -29.728 where: short stacking energy: -29.728 Base-Backbone interact. energy: 0.786 local terms energy: -63.728123 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -5.558 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: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -271.616614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.616614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.616614 (E_RNA) where: Base-Base interactions energy: -178.874 where: short stacking energy: -74.721 Base-Backbone interact. energy: -0.560 local terms energy: -92.182599 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -259.896689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.896689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.896689 (E_RNA) where: Base-Base interactions energy: -167.073 where: short stacking energy: -74.171 Base-Backbone interact. energy: -0.233 local terms energy: -92.591035 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -25.958 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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -194.253937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.253937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.253937 (E_RNA) where: Base-Base interactions energy: -110.031 where: short stacking energy: -59.148 Base-Backbone interact. energy: -0.118 local terms energy: -84.105101 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -190.814979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.814979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.814979 (E_RNA) where: Base-Base interactions energy: -114.676 where: short stacking energy: -58.824 Base-Backbone interact. energy: 0.578 local terms energy: -76.717072 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -150.559547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.559547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.559547 (E_RNA) where: Base-Base interactions energy: -85.386 where: short stacking energy: -41.498 Base-Backbone interact. energy: -0.155 local terms energy: -65.018515 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -103.242011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.242011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.242011 (E_RNA) where: Base-Base interactions energy: -38.805 where: short stacking energy: -38.805 Base-Backbone interact. energy: -0.101 local terms energy: -64.335939 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -11.006 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -103.887090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.887090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.887090 (E_RNA) where: Base-Base interactions energy: -44.047 where: short stacking energy: -40.477 Base-Backbone interact. energy: -0.089 local terms energy: -59.750537 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -101.172743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.172743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.172743 (E_RNA) where: Base-Base interactions energy: -39.428 where: short stacking energy: -39.428 Base-Backbone interact. energy: -0.062 local terms energy: -61.683581 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -90.346098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.346098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.346098 (E_RNA) where: Base-Base interactions energy: -29.294 where: short stacking energy: -27.205 Base-Backbone interact. energy: -0.069 local terms energy: -60.982901 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -0.267 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -83.433614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.433614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.433614 (E_RNA) where: Base-Base interactions energy: -32.465 where: short stacking energy: -31.132 Base-Backbone interact. energy: -0.119 local terms energy: -50.849753 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -266.436355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.436355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.436355 (E_RNA) where: Base-Base interactions energy: -173.366 where: short stacking energy: -82.785 Base-Backbone interact. energy: -0.267 local terms energy: -92.802825 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -263.381764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.381764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.381764 (E_RNA) where: Base-Base interactions energy: -176.020 where: short stacking energy: -80.875 Base-Backbone interact. energy: -0.000 local terms energy: -87.361294 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -190.632138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.632138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.632138 (E_RNA) where: Base-Base interactions energy: -118.135 where: short stacking energy: -63.062 Base-Backbone interact. energy: -0.166 local terms energy: -72.330694 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -195.111620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.111620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.111620 (E_RNA) where: Base-Base interactions energy: -111.650 where: short stacking energy: -60.431 Base-Backbone interact. energy: -0.126 local terms energy: -83.335780 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -157.742850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.742850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.742850 (E_RNA) where: Base-Base interactions energy: -99.259 where: short stacking energy: -50.262 Base-Backbone interact. energy: 0.206 local terms energy: -58.689858 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -6.821 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: 99 Temperature: 1.150000 Total energy: -109.457690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.457690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.457690 (E_RNA) where: Base-Base interactions energy: -40.501 where: short stacking energy: -40.501 Base-Backbone interact. energy: -0.141 local terms energy: -68.815975 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -9.547 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -95.389570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.389570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.389570 (E_RNA) where: Base-Base interactions energy: -37.022 where: short stacking energy: -28.850 Base-Backbone interact. energy: 2.770 local terms energy: -61.137812 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -77.495441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.495441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.495441 (E_RNA) where: Base-Base interactions energy: -23.222 where: short stacking energy: -22.214 Base-Backbone interact. energy: -1.640 local terms energy: -52.633441 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: 1.005 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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -91.807568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.807568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.807568 (E_RNA) where: Base-Base interactions energy: -31.014 where: short stacking energy: -31.014 Base-Backbone interact. energy: -0.118 local terms energy: -60.675628 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -78.940303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.940303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.940303 (E_RNA) where: Base-Base interactions energy: -31.640 where: short stacking energy: -22.542 Base-Backbone interact. energy: -0.214 local terms energy: -47.085985 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: 2.152 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -265.837819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.837819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.837819 (E_RNA) where: Base-Base interactions energy: -188.287 where: short stacking energy: -68.030 Base-Backbone interact. energy: -1.157 local terms energy: -76.394182 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -7.791 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: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -259.666764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.666764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.666764 (E_RNA) where: Base-Base interactions energy: -180.933 where: short stacking energy: -73.633 Base-Backbone interact. energy: -0.366 local terms energy: -78.367971 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -10.335 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: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -192.514070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.514070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.514070 (E_RNA) where: Base-Base interactions energy: -113.368 where: short stacking energy: -64.289 Base-Backbone interact. energy: -0.741 local terms energy: -78.404580 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -184.279372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.279372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.279372 (E_RNA) where: Base-Base interactions energy: -104.180 where: short stacking energy: -56.014 Base-Backbone interact. energy: -0.018 local terms energy: -80.080938 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -10.675 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -161.141303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.141303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.141303 (E_RNA) where: Base-Base interactions energy: -92.711 where: short stacking energy: -37.569 Base-Backbone interact. energy: -1.576 local terms energy: -66.853931 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -108.063454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.063454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.063454 (E_RNA) where: Base-Base interactions energy: -42.680 where: short stacking energy: -40.681 Base-Backbone interact. energy: -0.023 local terms energy: -65.360090 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -5.679 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: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -89.387145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.387145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.387145 (E_RNA) where: Base-Base interactions energy: -28.394 where: short stacking energy: -26.133 Base-Backbone interact. energy: -0.302 local terms energy: -60.690601 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -89.692582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.692582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.692582 (E_RNA) where: Base-Base interactions energy: -45.319 where: short stacking energy: -38.842 Base-Backbone interact. energy: -0.043 local terms energy: -44.331315 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -10.209 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -4.143 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: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -83.183347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.183347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.183347 (E_RNA) where: Base-Base interactions energy: -35.837 where: short stacking energy: -21.075 Base-Backbone interact. energy: -1.435 local terms energy: -45.910601 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: 3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -77.478446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.478446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.478446 (E_RNA) where: Base-Base interactions energy: -24.888 where: short stacking energy: -24.888 Base-Backbone interact. energy: -0.204 local terms energy: -52.386751 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: 3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -258.105074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.105074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.105074 (E_RNA) where: Base-Base interactions energy: -177.703 where: short stacking energy: -68.368 Base-Backbone interact. energy: -0.283 local terms energy: -80.118609 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -20.944 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: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -256.032776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.032776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.032776 (E_RNA) where: Base-Base interactions energy: -178.243 where: short stacking energy: -74.221 Base-Backbone interact. energy: -0.132 local terms energy: -77.657875 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -199.328384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.328384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.328384 (E_RNA) where: Base-Base interactions energy: -117.274 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.183 local terms energy: -81.870854 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -187.326208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.326208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.326208 (E_RNA) where: Base-Base interactions energy: -110.054 where: short stacking energy: -56.429 Base-Backbone interact. energy: -0.129 local terms energy: -77.144061 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -13.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -152.528195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.528195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.528195 (E_RNA) where: Base-Base interactions energy: -81.458 where: short stacking energy: -48.038 Base-Backbone interact. energy: -0.248 local terms energy: -70.822531 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -96.256459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.256459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.256459 (E_RNA) where: Base-Base interactions energy: -35.638 where: short stacking energy: -26.451 Base-Backbone interact. energy: -0.241 local terms energy: -60.377732 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: 1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -91.070764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.070764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.070764 (E_RNA) where: Base-Base interactions energy: -34.524 where: short stacking energy: -29.009 Base-Backbone interact. energy: -0.654 local terms energy: -55.893346 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: 3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -92.692971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.692971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.692971 (E_RNA) where: Base-Base interactions energy: -35.343 where: short stacking energy: -25.871 Base-Backbone interact. energy: -0.125 local terms energy: -57.224856 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: 0.159 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: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -80.948413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.948413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.948413 (E_RNA) where: Base-Base interactions energy: -29.896 where: short stacking energy: -22.314 Base-Backbone interact. energy: -0.182 local terms energy: -50.870901 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: 3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -83.833619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.833619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.833619 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -26.460 Base-Backbone interact. energy: -0.301 local terms energy: -49.352476 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: 1.952 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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -267.547740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.547740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.547740 (E_RNA) where: Base-Base interactions energy: -183.353 where: short stacking energy: -77.725 Base-Backbone interact. energy: -0.042 local terms energy: -84.152417 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -259.125269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.125269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.125269 (E_RNA) where: Base-Base interactions energy: -180.835 where: short stacking energy: -61.595 Base-Backbone interact. energy: -1.354 local terms energy: -76.936284 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -184.662281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.662281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.662281 (E_RNA) where: Base-Base interactions energy: -112.425 where: short stacking energy: -60.230 Base-Backbone interact. energy: -0.013 local terms energy: -72.223783 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -16.312 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -183.144022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.144022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.144022 (E_RNA) where: Base-Base interactions energy: -113.057 where: short stacking energy: -44.852 Base-Backbone interact. energy: -0.745 local terms energy: -69.341593 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -148.447362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.447362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.447362 (E_RNA) where: Base-Base interactions energy: -89.239 where: short stacking energy: -39.964 Base-Backbone interact. energy: 0.308 local terms energy: -59.515890 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -9.563 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -106.739366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.739366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.739366 (E_RNA) where: Base-Base interactions energy: -41.543 where: short stacking energy: -38.849 Base-Backbone interact. energy: -0.192 local terms energy: -65.004640 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -106.360111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.360111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.360111 (E_RNA) where: Base-Base interactions energy: -48.822 where: short stacking energy: -35.183 Base-Backbone interact. energy: -0.152 local terms energy: -57.386166 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -5.216 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: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -91.326575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.326575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.326575 (E_RNA) where: Base-Base interactions energy: -37.907 where: short stacking energy: -37.907 Base-Backbone interact. energy: -0.331 local terms energy: -53.088051 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -92.568513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.568513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.568513 (E_RNA) where: Base-Base interactions energy: -31.138 where: short stacking energy: -19.211 Base-Backbone interact. energy: -0.359 local terms energy: -61.070911 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -3.329 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -90.793314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.793314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.793314 (E_RNA) where: Base-Base interactions energy: -37.998 where: short stacking energy: -34.509 Base-Backbone interact. energy: -0.349 local terms energy: -52.446140 where: bonds (distance) C4'-P energy: -8.974 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -264.208501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.208501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.208501 (E_RNA) where: Base-Base interactions energy: -178.632 where: short stacking energy: -71.257 Base-Backbone interact. energy: -0.017 local terms energy: -85.559793 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -257.811156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.811156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.811156 (E_RNA) where: Base-Base interactions energy: -177.356 where: short stacking energy: -54.765 Base-Backbone interact. energy: -0.201 local terms energy: -80.253940 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -193.852199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.852199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.852199 (E_RNA) where: Base-Base interactions energy: -108.695 where: short stacking energy: -57.144 Base-Backbone interact. energy: -0.058 local terms energy: -85.099536 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -177.828528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.828528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.828528 (E_RNA) where: Base-Base interactions energy: -106.282 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.081 local terms energy: -71.465062 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -16.766 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -147.122652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.122652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.122652 (E_RNA) where: Base-Base interactions energy: -85.759 where: short stacking energy: -41.851 Base-Backbone interact. energy: -0.026 local terms energy: -61.338059 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -110.041780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.041780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.041780 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -42.097 Base-Backbone interact. energy: -0.037 local terms energy: -65.803853 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -8.694 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: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -96.860649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.860649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.860649 (E_RNA) where: Base-Base interactions energy: -41.697 where: short stacking energy: -29.414 Base-Backbone interact. energy: -0.265 local terms energy: -54.898876 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -4.423 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: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -97.972180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.972180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.972180 (E_RNA) where: Base-Base interactions energy: -33.041 where: short stacking energy: -31.930 Base-Backbone interact. energy: -0.063 local terms energy: -64.869103 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -91.174755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.174755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.174755 (E_RNA) where: Base-Base interactions energy: -41.516 where: short stacking energy: -37.613 Base-Backbone interact. energy: -0.390 local terms energy: -49.269312 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -10.243 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: 0.609 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: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -91.724718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.724718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.724718 (E_RNA) where: Base-Base interactions energy: -32.121 where: short stacking energy: -32.121 Base-Backbone interact. energy: -0.029 local terms energy: -59.574221 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -8.252 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: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -270.090998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.090998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.090998 (E_RNA) where: Base-Base interactions energy: -179.776 where: short stacking energy: -71.920 Base-Backbone interact. energy: -0.021 local terms energy: -90.293998 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -22.238 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -253.567345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.567345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.567345 (E_RNA) where: Base-Base interactions energy: -179.621 where: short stacking energy: -54.376 Base-Backbone interact. energy: -0.167 local terms energy: -73.779032 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -11.892 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: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -206.418251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.418251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.418251 (E_RNA) where: Base-Base interactions energy: -132.907 where: short stacking energy: -57.232 Base-Backbone interact. energy: 0.048 local terms energy: -73.558490 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -11.588 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: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -183.734025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.734025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.734025 (E_RNA) where: Base-Base interactions energy: -102.224 where: short stacking energy: -53.952 Base-Backbone interact. energy: -0.496 local terms energy: -81.013357 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -13.237 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -144.588444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.588444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.588444 (E_RNA) where: Base-Base interactions energy: -74.039 where: short stacking energy: -43.915 Base-Backbone interact. energy: -0.101 local terms energy: -70.448724 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -12.037 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: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -109.508022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.508022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.508022 (E_RNA) where: Base-Base interactions energy: -35.766 where: short stacking energy: -30.585 Base-Backbone interact. energy: -0.184 local terms energy: -73.557704 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -12.118 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: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -107.441961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.441961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.441961 (E_RNA) where: Base-Base interactions energy: -41.908 where: short stacking energy: -42.336 Base-Backbone interact. energy: -0.132 local terms energy: -65.401845 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -8.005 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -97.350895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.350895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.350895 (E_RNA) where: Base-Base interactions energy: -45.340 where: short stacking energy: -31.857 Base-Backbone interact. energy: -0.215 local terms energy: -51.795395 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -8.013 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -2.023 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: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -94.288604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.288604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.288604 (E_RNA) where: Base-Base interactions energy: -45.931 where: short stacking energy: -23.042 Base-Backbone interact. energy: -0.311 local terms energy: -48.046492 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: 7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -78.830691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.830691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.830691 (E_RNA) where: Base-Base interactions energy: -16.995 where: short stacking energy: -16.995 Base-Backbone interact. energy: -0.177 local terms energy: -61.658914 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -2.526 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -266.348187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.348187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.348187 (E_RNA) where: Base-Base interactions energy: -182.727 where: short stacking energy: -76.861 Base-Backbone interact. energy: -0.104 local terms energy: -83.517804 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -25.182 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: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -256.697527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.697527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.697527 (E_RNA) where: Base-Base interactions energy: -181.395 where: short stacking energy: -60.445 Base-Backbone interact. energy: -0.655 local terms energy: -74.647531 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -199.911610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.911610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.911610 (E_RNA) where: Base-Base interactions energy: -131.872 where: short stacking energy: -51.523 Base-Backbone interact. energy: -0.361 local terms energy: -67.678997 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -188.756652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.756652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.756652 (E_RNA) where: Base-Base interactions energy: -106.220 where: short stacking energy: -56.827 Base-Backbone interact. energy: -0.238 local terms energy: -82.299064 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -9.630 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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -160.488035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.488035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.488035 (E_RNA) where: Base-Base interactions energy: -82.763 where: short stacking energy: -54.811 Base-Backbone interact. energy: -0.088 local terms energy: -77.636884 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -107.009235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.009235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.009235 (E_RNA) where: Base-Base interactions energy: -35.830 where: short stacking energy: -31.404 Base-Backbone interact. energy: -0.853 local terms energy: -70.326438 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -103.500374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.500374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.500374 (E_RNA) where: Base-Base interactions energy: -38.326 where: short stacking energy: -34.150 Base-Backbone interact. energy: -0.030 local terms energy: -65.144182 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -94.597267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.597267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.597267 (E_RNA) where: Base-Base interactions energy: -43.693 where: short stacking energy: -35.386 Base-Backbone interact. energy: 0.347 local terms energy: -51.251589 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -9.612 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: 0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -118.401121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.401121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.401121 (E_RNA) where: Base-Base interactions energy: -68.825 where: short stacking energy: -21.731 Base-Backbone interact. energy: -0.363 local terms energy: -49.212795 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: 4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -76.816391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.816391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.816391 (E_RNA) where: Base-Base interactions energy: -24.754 where: short stacking energy: -20.986 Base-Backbone interact. energy: -0.137 local terms energy: -51.926034 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -264.407963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.407963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.407963 (E_RNA) where: Base-Base interactions energy: -178.547 where: short stacking energy: -63.134 Base-Backbone interact. energy: -0.498 local terms energy: -85.362971 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -20.257 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: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -260.997833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.997833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.997833 (E_RNA) where: Base-Base interactions energy: -177.494 where: short stacking energy: -70.243 Base-Backbone interact. energy: -0.016 local terms energy: -83.487916 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -195.829121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.829121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.829121 (E_RNA) where: Base-Base interactions energy: -130.002 where: short stacking energy: -55.851 Base-Backbone interact. energy: -0.007 local terms energy: -65.820517 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -11.605 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -198.893922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.893922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.893922 (E_RNA) where: Base-Base interactions energy: -125.252 where: short stacking energy: -57.860 Base-Backbone interact. energy: -0.048 local terms energy: -73.593680 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -163.053618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.053618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.053618 (E_RNA) where: Base-Base interactions energy: -90.326 where: short stacking energy: -55.951 Base-Backbone interact. energy: -0.479 local terms energy: -72.248323 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -101.502305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.502305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.502305 (E_RNA) where: Base-Base interactions energy: -43.443 where: short stacking energy: -29.240 Base-Backbone interact. energy: 1.685 local terms energy: -59.744273 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -2.509 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: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -101.002193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.002193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.002193 (E_RNA) where: Base-Base interactions energy: -40.999 where: short stacking energy: -40.999 Base-Backbone interact. energy: -0.306 local terms energy: -59.697266 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -5.784 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: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -88.157449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.157449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.157449 (E_RNA) where: Base-Base interactions energy: -34.068 where: short stacking energy: -23.065 Base-Backbone interact. energy: -0.337 local terms energy: -53.751705 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: 6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -120.249348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.249348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.249348 (E_RNA) where: Base-Base interactions energy: -73.236 where: short stacking energy: -34.143 Base-Backbone interact. energy: -0.589 local terms energy: -46.424559 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: 2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -78.992435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.992435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.992435 (E_RNA) where: Base-Base interactions energy: -22.863 where: short stacking energy: -22.863 Base-Backbone interact. energy: -0.098 local terms energy: -56.031508 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: 3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -258.920433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.920433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.920433 (E_RNA) where: Base-Base interactions energy: -173.915 where: short stacking energy: -63.858 Base-Backbone interact. energy: -2.028 local terms energy: -82.977069 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -262.115461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.115461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.115461 (E_RNA) where: Base-Base interactions energy: -175.670 where: short stacking energy: -72.299 Base-Backbone interact. energy: -0.006 local terms energy: -86.439526 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -192.918906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.918906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.918906 (E_RNA) where: Base-Base interactions energy: -109.395 where: short stacking energy: -63.417 Base-Backbone interact. energy: -0.970 local terms energy: -82.554194 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -18.548 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: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -190.795542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.795542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.795542 (E_RNA) where: Base-Base interactions energy: -115.565 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.197 local terms energy: -75.033637 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -16.422 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -157.178933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.178933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.178933 (E_RNA) where: Base-Base interactions energy: -94.929 where: short stacking energy: -45.555 Base-Backbone interact. energy: -0.349 local terms energy: -61.901540 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -10.223 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: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -101.643304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.643304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.643304 (E_RNA) where: Base-Base interactions energy: -37.600 where: short stacking energy: -30.410 Base-Backbone interact. energy: -0.057 local terms energy: -63.986040 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -92.842415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.842415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.842415 (E_RNA) where: Base-Base interactions energy: -32.738 where: short stacking energy: -32.738 Base-Backbone interact. energy: -0.138 local terms energy: -59.965836 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -2.493 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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -92.332115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.332115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.332115 (E_RNA) where: Base-Base interactions energy: -42.956 where: short stacking energy: -23.973 Base-Backbone interact. energy: -0.299 local terms energy: -49.076665 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -6.310 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: 2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -101.196211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.196211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.196211 (E_RNA) where: Base-Base interactions energy: -38.977 where: short stacking energy: -35.546 Base-Backbone interact. energy: -0.993 local terms energy: -61.226011 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -5.885 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: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -83.296052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.296052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.296052 (E_RNA) where: Base-Base interactions energy: -30.286 where: short stacking energy: -30.286 Base-Backbone interact. energy: 0.358 local terms energy: -53.368446 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -4.663 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: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -268.605694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.605694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.605694 (E_RNA) where: Base-Base interactions energy: -184.579 where: short stacking energy: -73.475 Base-Backbone interact. energy: -0.007 local terms energy: -84.019870 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -26.661 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: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -255.774409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.774409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.774409 (E_RNA) where: Base-Base interactions energy: -181.131 where: short stacking energy: -68.524 Base-Backbone interact. energy: -0.934 local terms energy: -73.708945 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -185.972883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.972883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.972883 (E_RNA) where: Base-Base interactions energy: -107.631 where: short stacking energy: -60.173 Base-Backbone interact. energy: -0.944 local terms energy: -77.397665 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -189.045824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.045824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.045824 (E_RNA) where: Base-Base interactions energy: -115.503 where: short stacking energy: -57.172 Base-Backbone interact. energy: -0.093 local terms energy: -73.449744 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -159.821241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.821241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.821241 (E_RNA) where: Base-Base interactions energy: -93.525 where: short stacking energy: -52.771 Base-Backbone interact. energy: -0.429 local terms energy: -65.867127 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -109.458085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.458085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.458085 (E_RNA) where: Base-Base interactions energy: -47.966 where: short stacking energy: -37.865 Base-Backbone interact. energy: -0.141 local terms energy: -61.351978 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -114.388932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.388932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.388932 (E_RNA) where: Base-Base interactions energy: -64.066 where: short stacking energy: -34.543 Base-Backbone interact. energy: -1.102 local terms energy: -49.220848 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -97.552428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.552428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.552428 (E_RNA) where: Base-Base interactions energy: -38.700 where: short stacking energy: -35.920 Base-Backbone interact. energy: -0.359 local terms energy: -58.493601 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -6.362 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: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -96.017983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.017983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.017983 (E_RNA) where: Base-Base interactions energy: -35.854 where: short stacking energy: -33.338 Base-Backbone interact. energy: -0.067 local terms energy: -60.097286 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -7.547 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -85.519662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.519662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.519662 (E_RNA) where: Base-Base interactions energy: -33.591 where: short stacking energy: -30.925 Base-Backbone interact. energy: 0.166 local terms energy: -52.094801 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -3.583 tors. eta vs tors. theta energy: -6.985 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: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -263.822215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.822215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.822215 (E_RNA) where: Base-Base interactions energy: -180.794 where: short stacking energy: -75.730 Base-Backbone interact. energy: 1.246 local terms energy: -84.274068 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -255.495498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.495498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.495498 (E_RNA) where: Base-Base interactions energy: -183.767 where: short stacking energy: -59.435 Base-Backbone interact. energy: -0.372 local terms energy: -71.356833 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -19.484 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -200.823579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.823579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.823579 (E_RNA) where: Base-Base interactions energy: -120.270 where: short stacking energy: -69.729 Base-Backbone interact. energy: -0.037 local terms energy: -80.516920 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -11.809 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -203.515887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.515887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.515887 (E_RNA) where: Base-Base interactions energy: -121.354 where: short stacking energy: -70.139 Base-Backbone interact. energy: -0.081 local terms energy: -82.080841 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -19.754 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: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -138.835535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.835535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.835535 (E_RNA) where: Base-Base interactions energy: -76.478 where: short stacking energy: -45.123 Base-Backbone interact. energy: -0.131 local terms energy: -62.226793 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -6.227 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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -94.272731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.272731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.272731 (E_RNA) where: Base-Base interactions energy: -39.335 where: short stacking energy: -31.220 Base-Backbone interact. energy: -0.146 local terms energy: -54.791677 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -93.492847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.492847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.492847 (E_RNA) where: Base-Base interactions energy: -34.993 where: short stacking energy: -26.170 Base-Backbone interact. energy: 2.123 local terms energy: -60.622721 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -90.310751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.310751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.310751 (E_RNA) where: Base-Base interactions energy: -30.823 where: short stacking energy: -25.919 Base-Backbone interact. energy: -0.792 local terms energy: -58.695916 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -110.387087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.387087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.387087 (E_RNA) where: Base-Base interactions energy: -49.462 where: short stacking energy: -34.822 Base-Backbone interact. energy: -0.100 local terms energy: -60.825327 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -11.082 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -101.762901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.762901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.762901 (E_RNA) where: Base-Base interactions energy: -43.756 where: short stacking energy: -26.193 Base-Backbone interact. energy: -0.275 local terms energy: -57.731770 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -1.751 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: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -259.085202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.085202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.085202 (E_RNA) where: Base-Base interactions energy: -172.286 where: short stacking energy: -58.364 Base-Backbone interact. energy: -1.164 local terms energy: -85.634432 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -11.189 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: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -259.084608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.084608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.084608 (E_RNA) where: Base-Base interactions energy: -175.382 where: short stacking energy: -71.147 Base-Backbone interact. energy: -0.370 local terms energy: -83.331966 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -10.148 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: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -203.091364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.091364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.091364 (E_RNA) where: Base-Base interactions energy: -127.825 where: short stacking energy: -59.649 Base-Backbone interact. energy: -0.042 local terms energy: -75.225038 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -171.152720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.152720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.152720 (E_RNA) where: Base-Base interactions energy: -108.786 where: short stacking energy: -52.044 Base-Backbone interact. energy: -0.436 local terms energy: -61.930726 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -159.618963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.618963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.618963 (E_RNA) where: Base-Base interactions energy: -92.365 where: short stacking energy: -57.316 Base-Backbone interact. energy: -0.318 local terms energy: -66.935599 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: -13.956 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: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -101.644255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.644255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.644255 (E_RNA) where: Base-Base interactions energy: -37.638 where: short stacking energy: -37.638 Base-Backbone interact. energy: -0.155 local terms energy: -63.850808 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -10.016 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -99.171007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.171007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.171007 (E_RNA) where: Base-Base interactions energy: -41.476 where: short stacking energy: -29.634 Base-Backbone interact. energy: -0.588 local terms energy: -57.106729 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -10.938 flat angles P-C4'-P energy: -8.608 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: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -92.844632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.844632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.844632 (E_RNA) where: Base-Base interactions energy: -37.126 where: short stacking energy: -37.126 Base-Backbone interact. energy: -0.159 local terms energy: -55.559528 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -7.274 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: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -95.750861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.750861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.750861 (E_RNA) where: Base-Base interactions energy: -42.323 where: short stacking energy: -34.812 Base-Backbone interact. energy: -0.187 local terms energy: -53.241460 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -88.347366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.347366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.347366 (E_RNA) where: Base-Base interactions energy: -33.587 where: short stacking energy: -33.587 Base-Backbone interact. energy: -0.072 local terms energy: -54.688139 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -258.202827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.202827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.202827 (E_RNA) where: Base-Base interactions energy: -171.838 where: short stacking energy: -61.421 Base-Backbone interact. energy: -1.793 local terms energy: -84.571969 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -17.781 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: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -211.189812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.189812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.189812 (E_RNA) where: Base-Base interactions energy: -138.612 where: short stacking energy: -66.071 Base-Backbone interact. energy: -1.025 local terms energy: -71.553203 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -12.175 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: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -256.306082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.306082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.306082 (E_RNA) where: Base-Base interactions energy: -173.058 where: short stacking energy: -73.894 Base-Backbone interact. energy: -0.006 local terms energy: -83.241556 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -7.308 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -154.220900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.220900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.220900 (E_RNA) where: Base-Base interactions energy: -85.903 where: short stacking energy: -48.881 Base-Backbone interact. energy: -0.147 local terms energy: -68.170917 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -163.170617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.170617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.170617 (E_RNA) where: Base-Base interactions energy: -96.365 where: short stacking energy: -58.730 Base-Backbone interact. energy: -0.574 local terms energy: -66.231451 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -13.603 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: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -101.350941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.350941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.350941 (E_RNA) where: Base-Base interactions energy: -40.313 where: short stacking energy: -24.210 Base-Backbone interact. energy: -0.136 local terms energy: -60.901813 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -88.400837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.400837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.400837 (E_RNA) where: Base-Base interactions energy: -32.089 where: short stacking energy: -32.089 Base-Backbone interact. energy: -0.199 local terms energy: -56.112305 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -7.693 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: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -93.465071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.465071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.465071 (E_RNA) where: Base-Base interactions energy: -29.398 where: short stacking energy: -29.398 Base-Backbone interact. energy: -0.244 local terms energy: -63.822803 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -84.849516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.849516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.849516 (E_RNA) where: Base-Base interactions energy: -23.994 where: short stacking energy: -22.399 Base-Backbone interact. energy: -0.490 local terms energy: -60.366334 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -78.909688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.909688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.909688 (E_RNA) where: Base-Base interactions energy: -20.522 where: short stacking energy: -16.874 Base-Backbone interact. energy: -0.687 local terms energy: -57.700222 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -0.644 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: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -256.967074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.967074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.967074 (E_RNA) where: Base-Base interactions energy: -180.694 where: short stacking energy: -59.133 Base-Backbone interact. energy: -0.670 local terms energy: -75.603637 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -216.293243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.293243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.293243 (E_RNA) where: Base-Base interactions energy: -138.213 where: short stacking energy: -68.464 Base-Backbone interact. energy: -0.026 local terms energy: -78.053979 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -18.985 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: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -257.692033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.692033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.692033 (E_RNA) where: Base-Base interactions energy: -168.768 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.004 local terms energy: -88.919907 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -25.140 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -167.288659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.288659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.288659 (E_RNA) where: Base-Base interactions energy: -105.230 where: short stacking energy: -43.795 Base-Backbone interact. energy: -0.079 local terms energy: -61.980509 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -9.110 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -177.881940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.881940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.881940 (E_RNA) where: Base-Base interactions energy: -110.628 where: short stacking energy: -45.671 Base-Backbone interact. energy: -0.859 local terms energy: -66.394939 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -8.790 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: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -100.811246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.811246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.811246 (E_RNA) where: Base-Base interactions energy: -44.748 where: short stacking energy: -35.244 Base-Backbone interact. energy: -0.810 local terms energy: -55.253823 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -99.940860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.940860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.940860 (E_RNA) where: Base-Base interactions energy: -40.761 where: short stacking energy: -35.023 Base-Backbone interact. energy: -0.464 local terms energy: -58.715806 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -99.194537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.194537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.194537 (E_RNA) where: Base-Base interactions energy: -36.321 where: short stacking energy: -32.730 Base-Backbone interact. energy: 1.842 local terms energy: -64.715528 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -96.043139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.043139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.043139 (E_RNA) where: Base-Base interactions energy: -45.279 where: short stacking energy: -28.355 Base-Backbone interact. energy: -0.495 local terms energy: -50.268588 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -77.982305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.982305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.982305 (E_RNA) where: Base-Base interactions energy: -26.807 where: short stacking energy: -27.007 Base-Backbone interact. energy: -0.113 local terms energy: -51.062976 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: 2.517 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: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -260.782451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.782451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.782451 (E_RNA) where: Base-Base interactions energy: -181.187 where: short stacking energy: -67.572 Base-Backbone interact. energy: -0.171 local terms energy: -79.424546 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -11.182 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: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -257.114955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.114955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.114955 (E_RNA) where: Base-Base interactions energy: -164.593 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.002 local terms energy: -92.520596 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -25.260 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -214.992975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.992975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.992975 (E_RNA) where: Base-Base interactions energy: -135.647 where: short stacking energy: -71.688 Base-Backbone interact. energy: -0.162 local terms energy: -79.183694 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -16.407 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: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -198.541914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.541914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.541914 (E_RNA) where: Base-Base interactions energy: -118.611 where: short stacking energy: -49.892 Base-Backbone interact. energy: -0.222 local terms energy: -79.709216 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -155.747746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.747746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.747746 (E_RNA) where: Base-Base interactions energy: -94.800 where: short stacking energy: -44.387 Base-Backbone interact. energy: -0.088 local terms energy: -60.859375 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -8.631 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: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -106.365118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.365118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.365118 (E_RNA) where: Base-Base interactions energy: -43.715 where: short stacking energy: -20.381 Base-Backbone interact. energy: -0.906 local terms energy: -61.743570 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -108.680308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.680308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.680308 (E_RNA) where: Base-Base interactions energy: -44.124 where: short stacking energy: -44.124 Base-Backbone interact. energy: -0.880 local terms energy: -63.676253 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -84.751786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.751786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.751786 (E_RNA) where: Base-Base interactions energy: -27.998 where: short stacking energy: -23.573 Base-Backbone interact. energy: -0.046 local terms energy: -56.707762 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -1.246 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -99.350869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.350869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.350869 (E_RNA) where: Base-Base interactions energy: -40.675 where: short stacking energy: -40.675 Base-Backbone interact. energy: -0.090 local terms energy: -58.585293 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -10.730 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: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -88.040446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.040446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.040446 (E_RNA) where: Base-Base interactions energy: -26.571 where: short stacking energy: -26.571 Base-Backbone interact. energy: -0.387 local terms energy: -61.082535 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -257.281361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.281361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.281361 (E_RNA) where: Base-Base interactions energy: -185.238 where: short stacking energy: -63.940 Base-Backbone interact. energy: 1.456 local terms energy: -73.498944 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -258.416389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.416389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.416389 (E_RNA) where: Base-Base interactions energy: -173.920 where: short stacking energy: -71.619 Base-Backbone interact. energy: -0.009 local terms energy: -84.487500 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -23.727 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -211.973440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.973440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.973440 (E_RNA) where: Base-Base interactions energy: -129.902 where: short stacking energy: -53.004 Base-Backbone interact. energy: -0.206 local terms energy: -81.864935 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -13.443 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -177.769897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.769897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.769897 (E_RNA) where: Base-Base interactions energy: -104.145 where: short stacking energy: -45.800 Base-Backbone interact. energy: -0.172 local terms energy: -73.453120 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -162.187997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.187997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.187997 (E_RNA) where: Base-Base interactions energy: -93.598 where: short stacking energy: -53.937 Base-Backbone interact. energy: -0.980 local terms energy: -67.609592 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -99.127010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.127010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.127010 (E_RNA) where: Base-Base interactions energy: -39.599 where: short stacking energy: -34.777 Base-Backbone interact. energy: 1.250 local terms energy: -60.777718 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -11.187 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -104.248960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.248960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.248960 (E_RNA) where: Base-Base interactions energy: -42.973 where: short stacking energy: -42.973 Base-Backbone interact. energy: -0.416 local terms energy: -60.859659 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -94.039731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.039731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.039731 (E_RNA) where: Base-Base interactions energy: -39.219 where: short stacking energy: -34.247 Base-Backbone interact. energy: 0.195 local terms energy: -55.015820 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -88.348875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.348875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.348875 (E_RNA) where: Base-Base interactions energy: -17.507 where: short stacking energy: -17.507 Base-Backbone interact. energy: -0.008 local terms energy: -70.833867 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -80.924563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.924563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.924563 (E_RNA) where: Base-Base interactions energy: -22.506 where: short stacking energy: -22.506 Base-Backbone interact. energy: -0.410 local terms energy: -58.008597 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -3.620 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: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -256.652001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.652001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.652001 (E_RNA) where: Base-Base interactions energy: -174.253 where: short stacking energy: -66.409 Base-Backbone interact. energy: -0.255 local terms energy: -82.143987 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -20.146 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -211.078431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.078431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.078431 (E_RNA) where: Base-Base interactions energy: -124.273 where: short stacking energy: -69.326 Base-Backbone interact. energy: -0.217 local terms energy: -86.588241 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -251.790524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.790524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.790524 (E_RNA) where: Base-Base interactions energy: -166.269 where: short stacking energy: -74.009 Base-Backbone interact. energy: 1.775 local terms energy: -87.296734 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -157.672435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.672435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.672435 (E_RNA) where: Base-Base interactions energy: -93.557 where: short stacking energy: -43.029 Base-Backbone interact. energy: -0.379 local terms energy: -63.735726 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -162.247055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.247055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.247055 (E_RNA) where: Base-Base interactions energy: -95.795 where: short stacking energy: -52.615 Base-Backbone interact. energy: -0.215 local terms energy: -66.237363 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -94.914878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.914878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.914878 (E_RNA) where: Base-Base interactions energy: -34.560 where: short stacking energy: -24.029 Base-Backbone interact. energy: -0.400 local terms energy: -59.954522 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -1.391 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: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -99.565314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.565314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.565314 (E_RNA) where: Base-Base interactions energy: -33.243 where: short stacking energy: -28.902 Base-Backbone interact. energy: -0.311 local terms energy: -66.010763 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -99.927494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.927494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.927494 (E_RNA) where: Base-Base interactions energy: -35.188 where: short stacking energy: -35.188 Base-Backbone interact. energy: -0.212 local terms energy: -64.528079 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -90.129619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.129619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.129619 (E_RNA) where: Base-Base interactions energy: -29.359 where: short stacking energy: -18.680 Base-Backbone interact. energy: -0.415 local terms energy: -60.356191 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -9.625 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -74.646574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.646574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.646574 (E_RNA) where: Base-Base interactions energy: -20.436 where: short stacking energy: -19.409 Base-Backbone interact. energy: 2.100 local terms energy: -56.310746 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: 1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -255.561417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.561417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.561417 (E_RNA) where: Base-Base interactions energy: -176.090 where: short stacking energy: -58.454 Base-Backbone interact. energy: 0.073 local terms energy: -79.544776 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -220.648820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.648820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.648820 (E_RNA) where: Base-Base interactions energy: -143.146 where: short stacking energy: -73.390 Base-Backbone interact. energy: -0.850 local terms energy: -76.652159 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -249.492249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.492249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.492249 (E_RNA) where: Base-Base interactions energy: -180.698 where: short stacking energy: -56.854 Base-Backbone interact. energy: -1.502 local terms energy: -67.292259 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -151.700771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.700771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.700771 (E_RNA) where: Base-Base interactions energy: -84.376 where: short stacking energy: -50.797 Base-Backbone interact. energy: 1.492 local terms energy: -68.817105 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -9.622 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -174.593750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.593750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.593750 (E_RNA) where: Base-Base interactions energy: -107.134 where: short stacking energy: -54.149 Base-Backbone interact. energy: -0.212 local terms energy: -67.247141 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -13.248 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -116.388382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.388382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.388382 (E_RNA) where: Base-Base interactions energy: -47.481 where: short stacking energy: -42.561 Base-Backbone interact. energy: -0.072 local terms energy: -68.835481 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -9.853 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: 116 Temperature: 1.200000 Total energy: -97.174079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.174079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.174079 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -39.643 Base-Backbone interact. energy: -0.078 local terms energy: -57.453206 where: bonds (distance) C4'-P energy: -6.812 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -86.643542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.643542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.643542 (E_RNA) where: Base-Base interactions energy: -25.639 where: short stacking energy: -23.931 Base-Backbone interact. energy: 2.767 local terms energy: -63.771188 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -93.897854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.897854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.897854 (E_RNA) where: Base-Base interactions energy: -38.784 where: short stacking energy: -36.752 Base-Backbone interact. energy: -0.007 local terms energy: -55.107378 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -2.437 tors. eta vs tors. theta energy: -10.392 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: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -84.227530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.227530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.227530 (E_RNA) where: Base-Base interactions energy: -33.960 where: short stacking energy: -19.127 Base-Backbone interact. energy: -2.049 local terms energy: -48.219304 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: 6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -263.314696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.314696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.314696 (E_RNA) where: Base-Base interactions energy: -188.142 where: short stacking energy: -56.540 Base-Backbone interact. energy: 0.118 local terms energy: -75.290753 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -256.919678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.919678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.919678 (E_RNA) where: Base-Base interactions energy: -175.995 where: short stacking energy: -65.859 Base-Backbone interact. energy: -0.478 local terms energy: -80.446068 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.407 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -214.940830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.940830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.940830 (E_RNA) where: Base-Base interactions energy: -137.015 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.110 local terms energy: -77.815827 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -19.199 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -168.870048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.870048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.870048 (E_RNA) where: Base-Base interactions energy: -97.967 where: short stacking energy: -47.971 Base-Backbone interact. energy: -0.375 local terms energy: -70.527791 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -12.084 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -180.674363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.674363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.674363 (E_RNA) where: Base-Base interactions energy: -104.821 where: short stacking energy: -53.849 Base-Backbone interact. energy: -0.029 local terms energy: -75.824553 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -113.625723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.625723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.625723 (E_RNA) where: Base-Base interactions energy: -43.806 where: short stacking energy: -43.806 Base-Backbone interact. energy: -0.049 local terms energy: -69.771164 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -90.433166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.433166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.433166 (E_RNA) where: Base-Base interactions energy: -39.177 where: short stacking energy: -28.802 Base-Backbone interact. energy: -0.111 local terms energy: -51.144948 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: 3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -97.005083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.005083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.005083 (E_RNA) where: Base-Base interactions energy: -40.626 where: short stacking energy: -34.503 Base-Backbone interact. energy: -0.086 local terms energy: -56.293531 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -10.463 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -83.964287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.964287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.964287 (E_RNA) where: Base-Base interactions energy: -29.051 where: short stacking energy: -25.976 Base-Backbone interact. energy: -0.580 local terms energy: -54.333614 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: 2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -92.540174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.540174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.540174 (E_RNA) where: Base-Base interactions energy: -36.492 where: short stacking energy: -35.255 Base-Backbone interact. energy: -0.056 local terms energy: -55.992141 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -262.561176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.561176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.561176 (E_RNA) where: Base-Base interactions energy: -183.905 where: short stacking energy: -68.020 Base-Backbone interact. energy: -0.109 local terms energy: -78.546572 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -253.959089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.959089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.959089 (E_RNA) where: Base-Base interactions energy: -173.716 where: short stacking energy: -61.980 Base-Backbone interact. energy: -1.685 local terms energy: -78.558281 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -15.819 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: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -178.774113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.774113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.774113 (E_RNA) where: Base-Base interactions energy: -102.098 where: short stacking energy: -56.122 Base-Backbone interact. energy: -0.566 local terms energy: -76.110378 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -11.581 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: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -206.573250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.573250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.573250 (E_RNA) where: Base-Base interactions energy: -130.573 where: short stacking energy: -52.458 Base-Backbone interact. energy: -0.020 local terms energy: -75.979824 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -173.232225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.232225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.232225 (E_RNA) where: Base-Base interactions energy: -106.405 where: short stacking energy: -52.068 Base-Backbone interact. energy: -0.177 local terms energy: -66.650444 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -12.222 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -97.681895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.681895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.681895 (E_RNA) where: Base-Base interactions energy: -37.127 where: short stacking energy: -34.063 Base-Backbone interact. energy: 0.483 local terms energy: -61.038201 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -101.017136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.017136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.017136 (E_RNA) where: Base-Base interactions energy: -41.239 where: short stacking energy: -40.539 Base-Backbone interact. energy: -0.140 local terms energy: -59.638038 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -85.912442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.912442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.912442 (E_RNA) where: Base-Base interactions energy: -25.379 where: short stacking energy: -24.299 Base-Backbone interact. energy: -0.089 local terms energy: -60.444546 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -9.263 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -102.719669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.719669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.719669 (E_RNA) where: Base-Base interactions energy: -44.709 where: short stacking energy: -24.706 Base-Backbone interact. energy: -1.524 local terms energy: -56.487469 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -77.747381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.747381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.747381 (E_RNA) where: Base-Base interactions energy: -27.699 where: short stacking energy: -27.699 Base-Backbone interact. energy: -0.052 local terms energy: -49.996343 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -10.058 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -3.098 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: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -258.675577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.675577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.675577 (E_RNA) where: Base-Base interactions energy: -176.243 where: short stacking energy: -68.627 Base-Backbone interact. energy: -1.933 local terms energy: -80.499542 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -16.371 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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -252.408240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.408240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.408240 (E_RNA) where: Base-Base interactions energy: -181.110 where: short stacking energy: -54.367 Base-Backbone interact. energy: -0.704 local terms energy: -70.593798 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -2.268 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -175.715194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.715194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.715194 (E_RNA) where: Base-Base interactions energy: -101.198 where: short stacking energy: -58.967 Base-Backbone interact. energy: -0.007 local terms energy: -74.510080 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -200.526711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.526711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.526711 (E_RNA) where: Base-Base interactions energy: -127.965 where: short stacking energy: -55.289 Base-Backbone interact. energy: -0.193 local terms energy: -72.368906 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -179.912275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.912275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.912275 (E_RNA) where: Base-Base interactions energy: -117.218 where: short stacking energy: -49.975 Base-Backbone interact. energy: -0.279 local terms energy: -62.415558 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -7.289 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -103.098619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.098619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.098619 (E_RNA) where: Base-Base interactions energy: -42.150 where: short stacking energy: -32.125 Base-Backbone interact. energy: -0.088 local terms energy: -60.860637 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -94.077969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.077969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.077969 (E_RNA) where: Base-Base interactions energy: -33.835 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.493 local terms energy: -59.750371 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -98.741396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.741396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.741396 (E_RNA) where: Base-Base interactions energy: -37.525 where: short stacking energy: -25.911 Base-Backbone interact. energy: -0.637 local terms energy: -60.579465 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -98.481341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.481341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.481341 (E_RNA) where: Base-Base interactions energy: -39.127 where: short stacking energy: -35.549 Base-Backbone interact. energy: 0.880 local terms energy: -60.234346 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -9.228 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -80.159917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.159917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.159917 (E_RNA) where: Base-Base interactions energy: -35.004 where: short stacking energy: -27.746 Base-Backbone interact. energy: -0.261 local terms energy: -44.894991 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -2.654 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -258.974446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.974446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.974446 (E_RNA) where: Base-Base interactions energy: -179.468 where: short stacking energy: -62.552 Base-Backbone interact. energy: -0.920 local terms energy: -78.586565 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -17.284 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -259.835339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.835339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.835339 (E_RNA) where: Base-Base interactions energy: -183.387 where: short stacking energy: -61.151 Base-Backbone interact. energy: -1.557 local terms energy: -74.891110 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -7.016 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: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -194.485767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.485767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.485767 (E_RNA) where: Base-Base interactions energy: -109.816 where: short stacking energy: -58.432 Base-Backbone interact. energy: -0.132 local terms energy: -84.538226 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -168.069324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.069324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.069324 (E_RNA) where: Base-Base interactions energy: -100.543 where: short stacking energy: -50.123 Base-Backbone interact. energy: -0.557 local terms energy: -66.968645 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -171.376998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.376998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.376998 (E_RNA) where: Base-Base interactions energy: -100.606 where: short stacking energy: -54.550 Base-Backbone interact. energy: -0.337 local terms energy: -70.434503 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -13.781 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: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -102.857938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.857938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.857938 (E_RNA) where: Base-Base interactions energy: -36.855 where: short stacking energy: -36.855 Base-Backbone interact. energy: -0.775 local terms energy: -65.228089 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -10.398 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -103.664261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.664261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.664261 (E_RNA) where: Base-Base interactions energy: -42.675 where: short stacking energy: -31.044 Base-Backbone interact. energy: -0.211 local terms energy: -60.778487 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -97.979257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.979257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.979257 (E_RNA) where: Base-Base interactions energy: -37.204 where: short stacking energy: -30.784 Base-Backbone interact. energy: -0.374 local terms energy: -60.401878 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -94.142658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.142658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.142658 (E_RNA) where: Base-Base interactions energy: -33.709 where: short stacking energy: -21.281 Base-Backbone interact. energy: -0.367 local terms energy: -60.067118 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -76.007934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.007934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.007934 (E_RNA) where: Base-Base interactions energy: -29.514 where: short stacking energy: -23.819 Base-Backbone interact. energy: -0.075 local terms energy: -46.419139 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -256.911466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.911466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.911466 (E_RNA) where: Base-Base interactions energy: -180.791 where: short stacking energy: -60.330 Base-Backbone interact. energy: 0.261 local terms energy: -76.381851 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -18.744 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: 121 Temperature: 0.950000 Total energy: -258.901541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.901541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.901541 (E_RNA) where: Base-Base interactions energy: -181.671 where: short stacking energy: -58.024 Base-Backbone interact. energy: -0.117 local terms energy: -77.113200 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -195.507216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.507216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.507216 (E_RNA) where: Base-Base interactions energy: -113.356 where: short stacking energy: -57.254 Base-Backbone interact. energy: -0.018 local terms energy: -82.133942 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -183.011143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.011143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.011143 (E_RNA) where: Base-Base interactions energy: -102.265 where: short stacking energy: -55.528 Base-Backbone interact. energy: -0.130 local terms energy: -80.616544 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -153.664606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.664606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.664606 (E_RNA) where: Base-Base interactions energy: -91.047 where: short stacking energy: -44.267 Base-Backbone interact. energy: 0.494 local terms energy: -63.111497 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -9.492 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: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -107.536586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.536586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.536586 (E_RNA) where: Base-Base interactions energy: -37.367 where: short stacking energy: -37.367 Base-Backbone interact. energy: -0.059 local terms energy: -70.111174 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -10.775 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -95.018576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.018576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.018576 (E_RNA) where: Base-Base interactions energy: -33.871 where: short stacking energy: -32.849 Base-Backbone interact. energy: 0.511 local terms energy: -61.658038 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -0.609 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: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -96.268018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.268018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.268018 (E_RNA) where: Base-Base interactions energy: -37.250 where: short stacking energy: -28.783 Base-Backbone interact. energy: -0.190 local terms energy: -58.827458 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -3.703 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: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -90.564078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.564078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.564078 (E_RNA) where: Base-Base interactions energy: -37.910 where: short stacking energy: -27.614 Base-Backbone interact. energy: -0.282 local terms energy: -52.372817 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: 1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -87.298243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.298243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.298243 (E_RNA) where: Base-Base interactions energy: -37.512 where: short stacking energy: -37.512 Base-Backbone interact. energy: 0.383 local terms energy: -50.169103 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -1.329 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -265.010316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.010316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.010316 (E_RNA) where: Base-Base interactions energy: -184.651 where: short stacking energy: -58.416 Base-Backbone interact. energy: -0.849 local terms energy: -79.509956 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -17.207 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: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -255.273649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.273649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.273649 (E_RNA) where: Base-Base interactions energy: -182.585 where: short stacking energy: -67.642 Base-Backbone interact. energy: -0.117 local terms energy: -72.571779 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -186.384771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.384771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.384771 (E_RNA) where: Base-Base interactions energy: -109.851 where: short stacking energy: -61.669 Base-Backbone interact. energy: -0.297 local terms energy: -76.237128 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -16.407 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: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -173.263740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.263740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.263740 (E_RNA) where: Base-Base interactions energy: -97.979 where: short stacking energy: -50.515 Base-Backbone interact. energy: -0.031 local terms energy: -75.254144 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -155.314909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.314909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.314909 (E_RNA) where: Base-Base interactions energy: -84.499 where: short stacking energy: -43.952 Base-Backbone interact. energy: -0.224 local terms energy: -70.592045 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -106.119073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.119073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.119073 (E_RNA) where: Base-Base interactions energy: -36.623 where: short stacking energy: -35.740 Base-Backbone interact. energy: -0.218 local terms energy: -69.278420 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -95.755761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.755761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.755761 (E_RNA) where: Base-Base interactions energy: -34.442 where: short stacking energy: -23.364 Base-Backbone interact. energy: -0.313 local terms energy: -61.001426 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -91.674894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.674894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.674894 (E_RNA) where: Base-Base interactions energy: -31.822 where: short stacking energy: -31.274 Base-Backbone interact. energy: -0.162 local terms energy: -59.690612 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -81.188155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.188155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.188155 (E_RNA) where: Base-Base interactions energy: -29.075 where: short stacking energy: -25.197 Base-Backbone interact. energy: -0.254 local terms energy: -51.859327 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -11.292 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -11.733 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: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -90.939409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.939409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.939409 (E_RNA) where: Base-Base interactions energy: -36.286 where: short stacking energy: -24.488 Base-Backbone interact. energy: 0.323 local terms energy: -54.976204 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -1.294 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: 123 Temperature: 0.900000 Total energy: -258.842914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.842914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.842914 (E_RNA) where: Base-Base interactions energy: -186.868 where: short stacking energy: -59.161 Base-Backbone interact. energy: -0.412 local terms energy: -71.562598 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -10.379 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -255.745285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.745285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.745285 (E_RNA) where: Base-Base interactions energy: -178.190 where: short stacking energy: -62.587 Base-Backbone interact. energy: -1.419 local terms energy: -76.136193 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -18.529 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -194.273179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.273179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.273179 (E_RNA) where: Base-Base interactions energy: -115.684 where: short stacking energy: -57.713 Base-Backbone interact. energy: -0.631 local terms energy: -77.958591 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -16.197 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -163.157712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.157712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.157712 (E_RNA) where: Base-Base interactions energy: -86.186 where: short stacking energy: -44.885 Base-Backbone interact. energy: -0.281 local terms energy: -76.690847 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -8.595 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: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -157.180205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.180205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.180205 (E_RNA) where: Base-Base interactions energy: -86.111 where: short stacking energy: -45.817 Base-Backbone interact. energy: 0.068 local terms energy: -71.137518 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -111.698794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.698794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.698794 (E_RNA) where: Base-Base interactions energy: -49.002 where: short stacking energy: -30.405 Base-Backbone interact. energy: -0.445 local terms energy: -62.252225 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -94.164053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.164053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.164053 (E_RNA) where: Base-Base interactions energy: -32.951 where: short stacking energy: -25.635 Base-Backbone interact. energy: 0.140 local terms energy: -61.352499 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -92.206713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.206713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.206713 (E_RNA) where: Base-Base interactions energy: -31.961 where: short stacking energy: -31.774 Base-Backbone interact. energy: -1.391 local terms energy: -58.854417 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -89.768682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.768682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.768682 (E_RNA) where: Base-Base interactions energy: -34.571 where: short stacking energy: -29.424 Base-Backbone interact. energy: 1.645 local terms energy: -56.841883 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -6.525 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -73.297195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.297195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.297195 (E_RNA) where: Base-Base interactions energy: -21.584 where: short stacking energy: -17.176 Base-Backbone interact. energy: -0.282 local terms energy: -51.431068 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: 2.885 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: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -260.710867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.710867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.710867 (E_RNA) where: Base-Base interactions energy: -185.712 where: short stacking energy: -60.979 Base-Backbone interact. energy: -0.504 local terms energy: -74.494943 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -258.689361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.689361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.689361 (E_RNA) where: Base-Base interactions energy: -175.559 where: short stacking energy: -66.534 Base-Backbone interact. energy: -0.324 local terms energy: -82.806395 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -195.831277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.831277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.831277 (E_RNA) where: Base-Base interactions energy: -120.219 where: short stacking energy: -69.608 Base-Backbone interact. energy: -0.113 local terms energy: -75.499366 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -20.988 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: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -168.570074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.570074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.570074 (E_RNA) where: Base-Base interactions energy: -97.890 where: short stacking energy: -48.445 Base-Backbone interact. energy: -0.117 local terms energy: -70.563149 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -171.601970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.601970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.601970 (E_RNA) where: Base-Base interactions energy: -103.480 where: short stacking energy: -52.754 Base-Backbone interact. energy: -0.306 local terms energy: -67.815920 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -99.065642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.065642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.065642 (E_RNA) where: Base-Base interactions energy: -40.333 where: short stacking energy: -37.205 Base-Backbone interact. energy: -0.846 local terms energy: -57.886343 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -130.388556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.388556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.388556 (E_RNA) where: Base-Base interactions energy: -78.920 where: short stacking energy: -45.809 Base-Backbone interact. energy: -0.266 local terms energy: -51.203086 where: bonds (distance) C4'-P energy: -6.051 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -128.393141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.393141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.393141 (E_RNA) where: Base-Base interactions energy: -69.924 where: short stacking energy: -33.238 Base-Backbone interact. energy: -0.543 local terms energy: -57.926522 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -11.193 flat angles P-C4'-P energy: -11.960 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: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -92.124258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.124258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.124258 (E_RNA) where: Base-Base interactions energy: -35.154 where: short stacking energy: -23.435 Base-Backbone interact. energy: -0.315 local terms energy: -56.655424 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: 1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -89.492185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.492185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.492185 (E_RNA) where: Base-Base interactions energy: -35.901 where: short stacking energy: -35.164 Base-Backbone interact. energy: 1.097 local terms energy: -54.687449 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -255.645575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.645575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.645575 (E_RNA) where: Base-Base interactions energy: -179.008 where: short stacking energy: -58.432 Base-Backbone interact. energy: -1.808 local terms energy: -74.829420 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -7.701 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: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -255.052730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.052730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.052730 (E_RNA) where: Base-Base interactions energy: -170.633 where: short stacking energy: -53.755 Base-Backbone interact. energy: -0.120 local terms energy: -84.299522 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -203.535044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.535044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.535044 (E_RNA) where: Base-Base interactions energy: -128.023 where: short stacking energy: -65.364 Base-Backbone interact. energy: -0.152 local terms energy: -75.359747 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -19.485 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -175.265904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.265904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.265904 (E_RNA) where: Base-Base interactions energy: -110.780 where: short stacking energy: -60.566 Base-Backbone interact. energy: -0.622 local terms energy: -63.863641 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -13.839 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: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -158.512664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.512664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.512664 (E_RNA) where: Base-Base interactions energy: -85.938 where: short stacking energy: -49.240 Base-Backbone interact. energy: -0.084 local terms energy: -72.491217 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -148.139344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.139344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.139344 (E_RNA) where: Base-Base interactions energy: -79.450 where: short stacking energy: -38.693 Base-Backbone interact. energy: -0.115 local terms energy: -68.574643 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -12.093 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -120.226287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.226287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.226287 (E_RNA) where: Base-Base interactions energy: -67.450 where: short stacking energy: -46.234 Base-Backbone interact. energy: -0.327 local terms energy: -52.449100 where: bonds (distance) C4'-P energy: -7.306 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -7.149 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: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -124.911918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.911918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.911918 (E_RNA) where: Base-Base interactions energy: -65.007 where: short stacking energy: -33.089 Base-Backbone interact. energy: 1.878 local terms energy: -61.782920 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -99.356292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.356292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.356292 (E_RNA) where: Base-Base interactions energy: -34.246 where: short stacking energy: -31.736 Base-Backbone interact. energy: -0.301 local terms energy: -64.809787 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -79.960701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.960701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.960701 (E_RNA) where: Base-Base interactions energy: -34.399 where: short stacking energy: -26.615 Base-Backbone interact. energy: -0.330 local terms energy: -45.231181 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -3.496 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: 0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -265.836036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.836036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.836036 (E_RNA) where: Base-Base interactions energy: -187.371 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.640 local terms energy: -77.825111 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -22.486 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: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -259.574701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.574701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.574701 (E_RNA) where: Base-Base interactions energy: -180.921 where: short stacking energy: -65.590 Base-Backbone interact. energy: -0.486 local terms energy: -78.168149 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -205.097867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.097867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.097867 (E_RNA) where: Base-Base interactions energy: -116.841 where: short stacking energy: -58.587 Base-Backbone interact. energy: -0.280 local terms energy: -87.977400 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -15.678 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: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -188.494373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.494373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.494373 (E_RNA) where: Base-Base interactions energy: -105.862 where: short stacking energy: -52.473 Base-Backbone interact. energy: 1.395 local terms energy: -84.027694 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -13.342 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: 126 Temperature: 1.100000 Total energy: -126.735616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.735616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.735616 (E_RNA) where: Base-Base interactions energy: -68.663 where: short stacking energy: -37.311 Base-Backbone interact. energy: -0.422 local terms energy: -57.650535 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -139.373834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.373834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.373834 (E_RNA) where: Base-Base interactions energy: -89.836 where: short stacking energy: -36.786 Base-Backbone interact. energy: -0.270 local terms energy: -49.267095 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -134.830107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.830107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.830107 (E_RNA) where: Base-Base interactions energy: -70.070 where: short stacking energy: -43.211 Base-Backbone interact. energy: -0.288 local terms energy: -64.472766 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -12.371 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -132.414579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.414579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.414579 (E_RNA) where: Base-Base interactions energy: -61.200 where: short stacking energy: -28.143 Base-Backbone interact. energy: -0.386 local terms energy: -70.828156 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -3.314 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: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -87.505093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.505093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.505093 (E_RNA) where: Base-Base interactions energy: -21.361 where: short stacking energy: -19.807 Base-Backbone interact. energy: -0.456 local terms energy: -65.688570 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -79.631829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.631829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.631829 (E_RNA) where: Base-Base interactions energy: -29.588 where: short stacking energy: -26.417 Base-Backbone interact. energy: -0.126 local terms energy: -49.918575 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -263.436772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.436772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.436772 (E_RNA) where: Base-Base interactions energy: -182.240 where: short stacking energy: -67.616 Base-Backbone interact. energy: -0.266 local terms energy: -80.930957 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -8.281 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -256.580922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.580922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.580922 (E_RNA) where: Base-Base interactions energy: -179.162 where: short stacking energy: -67.102 Base-Backbone interact. energy: 0.979 local terms energy: -78.398308 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -208.652023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.652023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.652023 (E_RNA) where: Base-Base interactions energy: -127.350 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.386 local terms energy: -80.916172 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -10.407 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: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -194.937832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.937832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.937832 (E_RNA) where: Base-Base interactions energy: -125.285 where: short stacking energy: -61.722 Base-Backbone interact. energy: -0.618 local terms energy: -69.034208 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -11.544 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: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -121.010885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.010885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.010885 (E_RNA) where: Base-Base interactions energy: -49.888 where: short stacking energy: -47.858 Base-Backbone interact. energy: -0.194 local terms energy: -70.928764 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -9.904 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -151.784752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.784752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.784752 (E_RNA) where: Base-Base interactions energy: -82.799 where: short stacking energy: -52.630 Base-Backbone interact. energy: -0.765 local terms energy: -68.220417 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -12.650 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: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -127.520126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.520126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.520126 (E_RNA) where: Base-Base interactions energy: -72.479 where: short stacking energy: -42.131 Base-Backbone interact. energy: -0.527 local terms energy: -54.514712 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -8.573 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -7.836 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -98.763765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.763765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.763765 (E_RNA) where: Base-Base interactions energy: -39.098 where: short stacking energy: -30.734 Base-Backbone interact. energy: -0.391 local terms energy: -59.273952 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -6.992 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: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -90.177170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.177170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.177170 (E_RNA) where: Base-Base interactions energy: -37.345 where: short stacking energy: -13.275 Base-Backbone interact. energy: -0.171 local terms energy: -52.662049 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -84.957656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.957656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.957656 (E_RNA) where: Base-Base interactions energy: -27.018 where: short stacking energy: -27.018 Base-Backbone interact. energy: -0.036 local terms energy: -57.903820 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -10.101 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: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -263.545100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.545100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.545100 (E_RNA) where: Base-Base interactions energy: -184.979 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.835 local terms energy: -77.731076 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -20.937 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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -265.795367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.795367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.795367 (E_RNA) where: Base-Base interactions energy: -185.082 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.115 local terms energy: -80.599004 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -195.259537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.259537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.259537 (E_RNA) where: Base-Base interactions energy: -120.500 where: short stacking energy: -61.038 Base-Backbone interact. energy: -0.826 local terms energy: -73.933208 where: bonds (distance) C4'-P energy: -8.916 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -19.036 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: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -197.522353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.522353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.522353 (E_RNA) where: Base-Base interactions energy: -112.027 where: short stacking energy: -60.687 Base-Backbone interact. energy: -0.170 local terms energy: -85.325793 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -141.980147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.980147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.980147 (E_RNA) where: Base-Base interactions energy: -75.363 where: short stacking energy: -46.058 Base-Backbone interact. energy: -0.142 local terms energy: -66.475347 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -12.066 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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -100.974836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.974836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.974836 (E_RNA) where: Base-Base interactions energy: -42.040 where: short stacking energy: -39.862 Base-Backbone interact. energy: 0.128 local terms energy: -59.062397 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -2.736 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -148.617260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.617260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.617260 (E_RNA) where: Base-Base interactions energy: -79.078 where: short stacking energy: -46.631 Base-Backbone interact. energy: -0.208 local terms energy: -69.330519 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -12.387 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: 128 Temperature: 1.250000 Total energy: -100.112455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.112455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.112455 (E_RNA) where: Base-Base interactions energy: -32.482 where: short stacking energy: -22.788 Base-Backbone interact. energy: -0.103 local terms energy: -67.527075 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -2.218 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: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -86.979871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.979871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.979871 (E_RNA) where: Base-Base interactions energy: -31.608 where: short stacking energy: -31.608 Base-Backbone interact. energy: 0.628 local terms energy: -56.000041 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -11.398 flat angles P-C4'-P energy: -8.205 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: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -87.687249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.687249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.687249 (E_RNA) where: Base-Base interactions energy: -34.273 where: short stacking energy: -22.674 Base-Backbone interact. energy: -0.013 local terms energy: -53.401608 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -7.608 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -263.054067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.054067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.054067 (E_RNA) where: Base-Base interactions energy: -180.609 where: short stacking energy: -69.269 Base-Backbone interact. energy: -0.122 local terms energy: -82.322559 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -262.883077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.883077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.883077 (E_RNA) where: Base-Base interactions energy: -185.961 where: short stacking energy: -65.470 Base-Backbone interact. energy: -0.570 local terms energy: -76.351360 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -193.134716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.134716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.134716 (E_RNA) where: Base-Base interactions energy: -108.641 where: short stacking energy: -53.570 Base-Backbone interact. energy: -0.061 local terms energy: -84.432656 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -188.511794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.511794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.511794 (E_RNA) where: Base-Base interactions energy: -108.400 where: short stacking energy: -50.883 Base-Backbone interact. energy: -0.561 local terms energy: -79.551485 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -162.542203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.542203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.542203 (E_RNA) where: Base-Base interactions energy: -89.676 where: short stacking energy: -54.268 Base-Backbone interact. energy: -0.023 local terms energy: -72.843637 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -11.737 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: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -161.432894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.432894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.432894 (E_RNA) where: Base-Base interactions energy: -93.034 where: short stacking energy: -46.281 Base-Backbone interact. energy: 0.281 local terms energy: -68.680491 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -7.853 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: 129 Temperature: 1.200000 Total energy: -133.442918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.442918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.442918 (E_RNA) where: Base-Base interactions energy: -69.384 where: short stacking energy: -31.294 Base-Backbone interact. energy: -0.071 local terms energy: -63.988582 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -86.685876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.685876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.685876 (E_RNA) where: Base-Base interactions energy: -26.842 where: short stacking energy: -26.842 Base-Backbone interact. energy: -0.319 local terms energy: -59.524581 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -11.495 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: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -85.121269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.121269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.121269 (E_RNA) where: Base-Base interactions energy: -37.624 where: short stacking energy: -25.062 Base-Backbone interact. energy: -0.101 local terms energy: -47.395736 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: 4.810 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: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -83.622934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.622934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.622934 (E_RNA) where: Base-Base interactions energy: -35.491 where: short stacking energy: -35.491 Base-Backbone interact. energy: -0.158 local terms energy: -47.973861 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -7.432 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: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -261.200854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.200854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.200854 (E_RNA) where: Base-Base interactions energy: -186.921 where: short stacking energy: -56.831 Base-Backbone interact. energy: -0.321 local terms energy: -73.958916 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -258.585057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.585057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.585057 (E_RNA) where: Base-Base interactions energy: -175.000 where: short stacking energy: -71.388 Base-Backbone interact. energy: -0.129 local terms energy: -83.456477 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -195.597896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.597896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.597896 (E_RNA) where: Base-Base interactions energy: -116.536 where: short stacking energy: -57.574 Base-Backbone interact. energy: -0.487 local terms energy: -78.574321 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -10.918 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -192.923339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.923339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.923339 (E_RNA) where: Base-Base interactions energy: -115.282 where: short stacking energy: -61.326 Base-Backbone interact. energy: -1.164 local terms energy: -76.477510 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -19.287 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: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -143.830186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.830186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.830186 (E_RNA) where: Base-Base interactions energy: -79.390 where: short stacking energy: -44.418 Base-Backbone interact. energy: -0.178 local terms energy: -64.262141 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -158.541508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.541508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.541508 (E_RNA) where: Base-Base interactions energy: -96.158 where: short stacking energy: -64.303 Base-Backbone interact. energy: -0.014 local terms energy: -62.369518 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -92.586132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.586132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.586132 (E_RNA) where: Base-Base interactions energy: -27.947 where: short stacking energy: -27.947 Base-Backbone interact. energy: -0.187 local terms energy: -64.451988 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -108.056800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.056800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.056800 (E_RNA) where: Base-Base interactions energy: -50.233 where: short stacking energy: -18.593 Base-Backbone interact. energy: -0.284 local terms energy: -57.540197 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -1.885 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: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -91.199322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.199322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.199322 (E_RNA) where: Base-Base interactions energy: -36.997 where: short stacking energy: -26.104 Base-Backbone interact. energy: -0.267 local terms energy: -53.935498 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -2.623 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: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -81.150947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.150947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.150947 (E_RNA) where: Base-Base interactions energy: -21.884 where: short stacking energy: -18.123 Base-Backbone interact. energy: -0.565 local terms energy: -58.702406 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -3.214 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: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -262.622667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.622667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.622667 (E_RNA) where: Base-Base interactions energy: -184.167 where: short stacking energy: -64.896 Base-Backbone interact. energy: -0.123 local terms energy: -78.332222 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -252.766664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.766664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.766664 (E_RNA) where: Base-Base interactions energy: -172.320 where: short stacking energy: -56.499 Base-Backbone interact. energy: -0.450 local terms energy: -79.997107 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -8.935 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: 131 Temperature: 1.000000 Total energy: -194.429296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.429296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.429296 (E_RNA) where: Base-Base interactions energy: -117.061 where: short stacking energy: -57.120 Base-Backbone interact. energy: 0.103 local terms energy: -77.471440 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -168.378382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.378382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.378382 (E_RNA) where: Base-Base interactions energy: -101.984 where: short stacking energy: -49.846 Base-Backbone interact. energy: -0.850 local terms energy: -65.544219 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -13.438 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -132.876732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.876732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.876732 (E_RNA) where: Base-Base interactions energy: -72.878 where: short stacking energy: -34.340 Base-Backbone interact. energy: -0.220 local terms energy: -59.779227 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -162.132504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.132504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.132504 (E_RNA) where: Base-Base interactions energy: -103.030 where: short stacking energy: -56.882 Base-Backbone interact. energy: -0.216 local terms energy: -58.886381 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -8.057 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: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -114.342393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.342393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.342393 (E_RNA) where: Base-Base interactions energy: -51.893 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.177 local terms energy: -62.272919 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -86.711435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.711435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.711435 (E_RNA) where: Base-Base interactions energy: -35.089 where: short stacking energy: -32.626 Base-Backbone interact. energy: -0.201 local terms energy: -51.421050 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -10.328 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -90.896110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.896110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.896110 (E_RNA) where: Base-Base interactions energy: -34.476 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.061 local terms energy: -56.359417 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -1.285 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: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -88.300881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.300881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.300881 (E_RNA) where: Base-Base interactions energy: -36.131 where: short stacking energy: -36.131 Base-Backbone interact. energy: -0.112 local terms energy: -52.057356 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -9.004 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -6.849 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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -258.700759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.700759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.700759 (E_RNA) where: Base-Base interactions energy: -184.065 where: short stacking energy: -66.150 Base-Backbone interact. energy: 0.292 local terms energy: -74.928664 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -2.860 tors. eta vs tors. theta energy: -22.947 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -251.962436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.962436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.962436 (E_RNA) where: Base-Base interactions energy: -186.310 where: short stacking energy: -63.319 Base-Backbone interact. energy: 1.540 local terms energy: -67.192407 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -1.744 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -195.537761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.537761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.537761 (E_RNA) where: Base-Base interactions energy: -117.189 where: short stacking energy: -50.859 Base-Backbone interact. energy: -0.232 local terms energy: -78.117528 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -182.898077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.898077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.898077 (E_RNA) where: Base-Base interactions energy: -107.629 where: short stacking energy: -54.280 Base-Backbone interact. energy: -0.356 local terms energy: -74.913624 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -15.890 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: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -163.046818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.046818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.046818 (E_RNA) where: Base-Base interactions energy: -87.414 where: short stacking energy: -57.622 Base-Backbone interact. energy: -0.039 local terms energy: -75.594425 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -125.256292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.256292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.256292 (E_RNA) where: Base-Base interactions energy: -63.895 where: short stacking energy: -41.211 Base-Backbone interact. energy: 0.750 local terms energy: -62.110448 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -7.905 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: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -92.578873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.578873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.578873 (E_RNA) where: Base-Base interactions energy: -34.211 where: short stacking energy: -33.867 Base-Backbone interact. energy: -0.204 local terms energy: -58.164091 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -4.987 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -86.934607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.934607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.934607 (E_RNA) where: Base-Base interactions energy: -40.284 where: short stacking energy: -26.383 Base-Backbone interact. energy: -0.974 local terms energy: -45.676622 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: 1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -86.748342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.748342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.748342 (E_RNA) where: Base-Base interactions energy: -26.532 where: short stacking energy: -26.150 Base-Backbone interact. energy: -0.235 local terms energy: -59.982132 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -85.374551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.374551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.374551 (E_RNA) where: Base-Base interactions energy: -29.679 where: short stacking energy: -21.766 Base-Backbone interact. energy: 0.178 local terms energy: -55.874020 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -3.258 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: 133 Temperature: 0.900000 Total energy: -269.267801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.267801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.267801 (E_RNA) where: Base-Base interactions energy: -186.911 where: short stacking energy: -64.243 Base-Backbone interact. energy: -0.947 local terms energy: -81.409888 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -24.711 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: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -255.228416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.228416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.228416 (E_RNA) where: Base-Base interactions energy: -173.748 where: short stacking energy: -57.706 Base-Backbone interact. energy: -0.578 local terms energy: -80.902360 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -199.580576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.580576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.580576 (E_RNA) where: Base-Base interactions energy: -118.248 where: short stacking energy: -52.276 Base-Backbone interact. energy: -0.681 local terms energy: -80.651708 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -193.940585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.940585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.940585 (E_RNA) where: Base-Base interactions energy: -124.185 where: short stacking energy: -69.435 Base-Backbone interact. energy: -0.635 local terms energy: -69.120680 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -164.562790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.562790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.562790 (E_RNA) where: Base-Base interactions energy: -96.749 where: short stacking energy: -56.890 Base-Backbone interact. energy: -0.732 local terms energy: -67.082103 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -118.310446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.310446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.310446 (E_RNA) where: Base-Base interactions energy: -53.409 where: short stacking energy: -34.451 Base-Backbone interact. energy: -0.146 local terms energy: -64.754998 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -9.112 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -88.753268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.753268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.753268 (E_RNA) where: Base-Base interactions energy: -38.938 where: short stacking energy: -22.915 Base-Backbone interact. energy: -0.292 local terms energy: -49.522693 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: 1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -99.572000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.572000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.572000 (E_RNA) where: Base-Base interactions energy: -33.441 where: short stacking energy: -33.441 Base-Backbone interact. energy: -0.077 local terms energy: -66.054236 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -10.698 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: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -103.670017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.670017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.670017 (E_RNA) where: Base-Base interactions energy: -34.911 where: short stacking energy: -34.911 Base-Backbone interact. energy: -0.159 local terms energy: -68.599549 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -8.586 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: 133 Temperature: 1.350000 Total energy: -87.397226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.397226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.397226 (E_RNA) where: Base-Base interactions energy: -29.760 where: short stacking energy: -21.482 Base-Backbone interact. energy: -0.277 local terms energy: -57.360000 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -266.150255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.150255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.150255 (E_RNA) where: Base-Base interactions energy: -187.195 where: short stacking energy: -63.017 Base-Backbone interact. energy: -0.503 local terms energy: -78.451585 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -260.952492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.952492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.952492 (E_RNA) where: Base-Base interactions energy: -178.967 where: short stacking energy: -63.498 Base-Backbone interact. energy: -0.194 local terms energy: -81.790900 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -19.793 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: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -198.552783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.552783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.552783 (E_RNA) where: Base-Base interactions energy: -120.000 where: short stacking energy: -52.023 Base-Backbone interact. energy: -0.927 local terms energy: -77.625472 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -169.427651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.427651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.427651 (E_RNA) where: Base-Base interactions energy: -99.783 where: short stacking energy: -48.267 Base-Backbone interact. energy: -0.111 local terms energy: -69.533680 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -8.439 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -124.676160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.676160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.676160 (E_RNA) where: Base-Base interactions energy: -54.071 where: short stacking energy: -37.307 Base-Backbone interact. energy: -0.147 local terms energy: -70.458297 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -162.245593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.245593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.245593 (E_RNA) where: Base-Base interactions energy: -87.628 where: short stacking energy: -44.888 Base-Backbone interact. energy: -0.773 local terms energy: -73.844738 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -13.096 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: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -101.962234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.962234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.962234 (E_RNA) where: Base-Base interactions energy: -37.028 where: short stacking energy: -25.474 Base-Backbone interact. energy: -0.369 local terms energy: -64.565878 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -94.274292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.274292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.274292 (E_RNA) where: Base-Base interactions energy: -40.635 where: short stacking energy: -38.669 Base-Backbone interact. energy: -0.585 local terms energy: -53.055146 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -9.135 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: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -86.318782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.318782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.318782 (E_RNA) where: Base-Base interactions energy: -28.033 where: short stacking energy: -24.916 Base-Backbone interact. energy: 0.083 local terms energy: -58.369214 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -0.127 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: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -89.273915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.273915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.273915 (E_RNA) where: Base-Base interactions energy: -42.464 where: short stacking energy: -18.555 Base-Backbone interact. energy: -0.171 local terms energy: -46.638375 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: 4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -264.025385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.025385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.025385 (E_RNA) where: Base-Base interactions energy: -187.635 where: short stacking energy: -68.519 Base-Backbone interact. energy: -0.185 local terms energy: -76.205561 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -257.427710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.427710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.427710 (E_RNA) where: Base-Base interactions energy: -181.135 where: short stacking energy: -60.927 Base-Backbone interact. energy: -0.910 local terms energy: -75.382842 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -190.022295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.022295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.022295 (E_RNA) where: Base-Base interactions energy: -116.128 where: short stacking energy: -60.626 Base-Backbone interact. energy: -0.753 local terms energy: -73.142208 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -12.161 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: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -170.648666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.648666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.648666 (E_RNA) where: Base-Base interactions energy: -97.092 where: short stacking energy: -42.910 Base-Backbone interact. energy: -0.762 local terms energy: -72.794147 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -10.541 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -97.347413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.347413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.347413 (E_RNA) where: Base-Base interactions energy: -37.159 where: short stacking energy: -32.088 Base-Backbone interact. energy: -0.524 local terms energy: -59.663927 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -138.004718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.004718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.004718 (E_RNA) where: Base-Base interactions energy: -77.708 where: short stacking energy: -38.736 Base-Backbone interact. energy: -0.279 local terms energy: -60.017916 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -4.194 tors. eta vs tors. theta energy: -3.935 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -95.444984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.444984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.444984 (E_RNA) where: Base-Base interactions energy: -30.484 where: short stacking energy: -30.484 Base-Backbone interact. energy: 0.115 local terms energy: -65.075654 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -101.555908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.555908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.555908 (E_RNA) where: Base-Base interactions energy: -48.866 where: short stacking energy: -26.880 Base-Backbone interact. energy: -0.361 local terms energy: -52.329062 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -6.305 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -89.073290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.073290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.073290 (E_RNA) where: Base-Base interactions energy: -39.897 where: short stacking energy: -30.477 Base-Backbone interact. energy: -0.394 local terms energy: -48.782252 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -10.742 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -2.703 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -83.419207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.419207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.419207 (E_RNA) where: Base-Base interactions energy: -35.689 where: short stacking energy: -35.689 Base-Backbone interact. energy: -0.034 local terms energy: -47.696174 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -0.067 tors. eta vs tors. theta energy: -4.734 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: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -266.577048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.577048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.577048 (E_RNA) where: Base-Base interactions energy: -178.928 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.225 local terms energy: -87.424089 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -19.715 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: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -258.526039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.526039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.526039 (E_RNA) where: Base-Base interactions energy: -180.059 where: short stacking energy: -62.165 Base-Backbone interact. energy: -1.120 local terms energy: -77.346345 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -16.491 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -193.212915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.212915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.212915 (E_RNA) where: Base-Base interactions energy: -119.579 where: short stacking energy: -59.874 Base-Backbone interact. energy: -0.257 local terms energy: -73.377602 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -12.506 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: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -184.612332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.612332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.612332 (E_RNA) where: Base-Base interactions energy: -107.741 where: short stacking energy: -59.236 Base-Backbone interact. energy: -0.566 local terms energy: -76.305110 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -151.202993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.202993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.202993 (E_RNA) where: Base-Base interactions energy: -80.235 where: short stacking energy: -41.842 Base-Backbone interact. energy: -0.100 local terms energy: -70.867641 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -6.467 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: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -107.989233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.989233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.989233 (E_RNA) where: Base-Base interactions energy: -49.922 where: short stacking energy: -29.087 Base-Backbone interact. energy: -0.968 local terms energy: -57.099846 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -95.051095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.051095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.051095 (E_RNA) where: Base-Base interactions energy: -37.865 where: short stacking energy: -34.531 Base-Backbone interact. energy: -0.358 local terms energy: -56.827474 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -7.679 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -4.047 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: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -88.971025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.971025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.971025 (E_RNA) where: Base-Base interactions energy: -43.587 where: short stacking energy: -24.500 Base-Backbone interact. energy: -0.711 local terms energy: -44.673920 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -8.479 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -1.856 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: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -80.809913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.809913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.809913 (E_RNA) where: Base-Base interactions energy: -23.036 where: short stacking energy: -23.836 Base-Backbone interact. energy: -0.141 local terms energy: -57.632395 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: 0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -81.498877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.498877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.498877 (E_RNA) where: Base-Base interactions energy: -29.394 where: short stacking energy: -26.229 Base-Backbone interact. energy: 1.442 local terms energy: -53.547505 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -8.298 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -266.187574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.187574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.187574 (E_RNA) where: Base-Base interactions energy: -187.188 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.345 local terms energy: -78.655277 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -19.493 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: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -243.185805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.185805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.185805 (E_RNA) where: Base-Base interactions energy: -169.859 where: short stacking energy: -54.180 Base-Backbone interact. energy: -0.235 local terms energy: -73.091953 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -13.778 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: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -192.294238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.294238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.294238 (E_RNA) where: Base-Base interactions energy: -120.953 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.111 local terms energy: -71.229794 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -11.423 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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -169.242257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.242257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.242257 (E_RNA) where: Base-Base interactions energy: -98.103 where: short stacking energy: -59.133 Base-Backbone interact. energy: -0.391 local terms energy: -70.747935 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -9.004 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -171.470642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.470642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.470642 (E_RNA) where: Base-Base interactions energy: -98.676 where: short stacking energy: -52.215 Base-Backbone interact. energy: -0.131 local terms energy: -72.662904 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -117.467155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.467155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.467155 (E_RNA) where: Base-Base interactions energy: -47.966 where: short stacking energy: -36.127 Base-Backbone interact. energy: -0.448 local terms energy: -69.052727 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -12.637 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -113.019791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.019791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.019791 (E_RNA) where: Base-Base interactions energy: -43.497 where: short stacking energy: -40.567 Base-Backbone interact. energy: -0.364 local terms energy: -69.158554 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -14.732 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: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -104.130880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.130880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.130880 (E_RNA) where: Base-Base interactions energy: -40.726 where: short stacking energy: -38.085 Base-Backbone interact. energy: -0.296 local terms energy: -63.109035 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -8.295 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: 137 Temperature: 1.300000 Total energy: -84.655748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.655748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.655748 (E_RNA) where: Base-Base interactions energy: -32.670 where: short stacking energy: -26.822 Base-Backbone interact. energy: -0.374 local terms energy: -51.611734 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -86.301478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.301478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.301478 (E_RNA) where: Base-Base interactions energy: -30.174 where: short stacking energy: -30.174 Base-Backbone interact. energy: -0.212 local terms energy: -55.915952 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -264.406633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.406633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.406633 (E_RNA) where: Base-Base interactions energy: -192.428 where: short stacking energy: -69.310 Base-Backbone interact. energy: 0.837 local terms energy: -72.815678 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -3.260 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -258.142836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.142836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.142836 (E_RNA) where: Base-Base interactions energy: -174.137 where: short stacking energy: -57.316 Base-Backbone interact. energy: -1.317 local terms energy: -82.688413 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -19.375 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -174.019518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.019518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.019518 (E_RNA) where: Base-Base interactions energy: -107.972 where: short stacking energy: -54.379 Base-Backbone interact. energy: -1.560 local terms energy: -64.487684 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -12.761 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -178.889531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.889531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.889531 (E_RNA) where: Base-Base interactions energy: -99.293 where: short stacking energy: -44.426 Base-Backbone interact. energy: -0.052 local terms energy: -79.544352 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -14.084 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -192.542171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.542171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.542171 (E_RNA) where: Base-Base interactions energy: -112.107 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.157 local terms energy: -80.278567 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -119.629860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.629860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.629860 (E_RNA) where: Base-Base interactions energy: -55.318 where: short stacking energy: -33.916 Base-Backbone interact. energy: -0.775 local terms energy: -63.537677 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -95.587657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.587657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.587657 (E_RNA) where: Base-Base interactions energy: -34.782 where: short stacking energy: -34.782 Base-Backbone interact. energy: -0.373 local terms energy: -60.432147 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -10.019 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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -91.707991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.707991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.707991 (E_RNA) where: Base-Base interactions energy: -39.773 where: short stacking energy: -31.489 Base-Backbone interact. energy: -0.444 local terms energy: -51.490953 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -85.784307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.784307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.784307 (E_RNA) where: Base-Base interactions energy: -34.606 where: short stacking energy: -27.445 Base-Backbone interact. energy: 0.538 local terms energy: -51.716411 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -8.145 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -71.301026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.301026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.301026 (E_RNA) where: Base-Base interactions energy: -18.389 where: short stacking energy: -15.986 Base-Backbone interact. energy: 0.430 local terms energy: -53.342168 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -0.466 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: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -248.922173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.922173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.922173 (E_RNA) where: Base-Base interactions energy: -167.209 where: short stacking energy: -54.742 Base-Backbone interact. energy: -0.483 local terms energy: -81.229787 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -16.893 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: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -253.115705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.115705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.115705 (E_RNA) where: Base-Base interactions energy: -179.595 where: short stacking energy: -65.510 Base-Backbone interact. energy: -0.123 local terms energy: -73.398196 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -16.752 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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -163.137351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.137351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.137351 (E_RNA) where: Base-Base interactions energy: -88.642 where: short stacking energy: -56.065 Base-Backbone interact. energy: -0.352 local terms energy: -74.142810 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -12.512 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: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -192.324163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.324163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.324163 (E_RNA) where: Base-Base interactions energy: -114.057 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.115 local terms energy: -78.152646 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -15.548 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: 139 Temperature: 1.100000 Total energy: -184.412686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.412686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.412686 (E_RNA) where: Base-Base interactions energy: -108.617 where: short stacking energy: -56.619 Base-Backbone interact. energy: -0.648 local terms energy: -75.148343 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -114.750091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.750091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.750091 (E_RNA) where: Base-Base interactions energy: -57.947 where: short stacking energy: -45.279 Base-Backbone interact. energy: -0.042 local terms energy: -56.760761 where: bonds (distance) C4'-P energy: -5.351 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -128.582627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.582627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.582627 (E_RNA) where: Base-Base interactions energy: -71.819 where: short stacking energy: -40.750 Base-Backbone interact. energy: 2.060 local terms energy: -58.824126 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -83.091680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.091680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.091680 (E_RNA) where: Base-Base interactions energy: -35.166 where: short stacking energy: -27.318 Base-Backbone interact. energy: -0.153 local terms energy: -47.772667 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -7.770 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: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -84.106537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.106537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.106537 (E_RNA) where: Base-Base interactions energy: -28.409 where: short stacking energy: -27.728 Base-Backbone interact. energy: -1.438 local terms energy: -54.260109 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: 0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -87.970651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.970651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.970651 (E_RNA) where: Base-Base interactions energy: -34.680 where: short stacking energy: -34.680 Base-Backbone interact. energy: 0.412 local terms energy: -53.702496 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -2.612 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -265.720335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.720335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.720335 (E_RNA) where: Base-Base interactions energy: -184.081 where: short stacking energy: -58.252 Base-Backbone interact. energy: -0.228 local terms energy: -81.411847 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -9.852 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -255.085429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.085429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.085429 (E_RNA) where: Base-Base interactions energy: -174.695 where: short stacking energy: -56.646 Base-Backbone interact. energy: -1.091 local terms energy: -79.299660 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -187.220953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.220953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.220953 (E_RNA) where: Base-Base interactions energy: -111.825 where: short stacking energy: -53.723 Base-Backbone interact. energy: -0.612 local terms energy: -74.783910 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -163.315009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.315009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.315009 (E_RNA) where: Base-Base interactions energy: -91.484 where: short stacking energy: -50.147 Base-Backbone interact. energy: -0.235 local terms energy: -71.595927 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -184.541867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.541867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.541867 (E_RNA) where: Base-Base interactions energy: -107.916 where: short stacking energy: -55.950 Base-Backbone interact. energy: 0.686 local terms energy: -77.311731 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -13.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -108.968896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.968896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.968896 (E_RNA) where: Base-Base interactions energy: -49.236 where: short stacking energy: -35.368 Base-Backbone interact. energy: 0.974 local terms energy: -60.706630 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -5.515 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: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -99.574258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.574258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.574258 (E_RNA) where: Base-Base interactions energy: -40.577 where: short stacking energy: -37.024 Base-Backbone interact. energy: -0.095 local terms energy: -58.902114 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -7.326 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: 140 Temperature: 1.250000 Total energy: -112.409382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.409382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.409382 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -34.824 Base-Backbone interact. energy: 0.652 local terms energy: -46.898727 where: bonds (distance) C4'-P energy: -10.428 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -1.117 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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -84.986486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.986486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.986486 (E_RNA) where: Base-Base interactions energy: -24.550 where: short stacking energy: -24.550 Base-Backbone interact. energy: -0.138 local terms energy: -60.298159 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -88.579281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.579281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.579281 (E_RNA) where: Base-Base interactions energy: -35.744 where: short stacking energy: -30.385 Base-Backbone interact. energy: -0.008 local terms energy: -52.827125 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -4.195 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: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -266.161234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.161234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.161234 (E_RNA) where: Base-Base interactions energy: -195.470 where: short stacking energy: -62.542 Base-Backbone interact. energy: -0.315 local terms energy: -70.376429 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -256.623133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.623133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.623133 (E_RNA) where: Base-Base interactions energy: -174.309 where: short stacking energy: -64.015 Base-Backbone interact. energy: -0.348 local terms energy: -81.966519 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -186.265401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.265401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.265401 (E_RNA) where: Base-Base interactions energy: -104.661 where: short stacking energy: -53.678 Base-Backbone interact. energy: -0.905 local terms energy: -80.699346 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -191.867341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.867341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.867341 (E_RNA) where: Base-Base interactions energy: -111.096 where: short stacking energy: -68.740 Base-Backbone interact. energy: -0.216 local terms energy: -80.554794 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -158.695783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.695783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.695783 (E_RNA) where: Base-Base interactions energy: -96.263 where: short stacking energy: -54.580 Base-Backbone interact. energy: -0.269 local terms energy: -62.163232 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -10.589 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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -107.612297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.612297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.612297 (E_RNA) where: Base-Base interactions energy: -53.455 where: short stacking energy: -30.627 Base-Backbone interact. energy: -0.295 local terms energy: -53.861724 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -89.345491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.345491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.345491 (E_RNA) where: Base-Base interactions energy: -22.623 where: short stacking energy: -19.999 Base-Backbone interact. energy: -0.468 local terms energy: -66.255086 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -91.095573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.095573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.095573 (E_RNA) where: Base-Base interactions energy: -36.805 where: short stacking energy: -28.905 Base-Backbone interact. energy: -0.148 local terms energy: -54.142321 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -1.502 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -98.346246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.346246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.346246 (E_RNA) where: Base-Base interactions energy: -43.324 where: short stacking energy: -15.102 Base-Backbone interact. energy: -0.719 local terms energy: -54.303595 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -6.545 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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -81.965171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.965171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.965171 (E_RNA) where: Base-Base interactions energy: -29.372 where: short stacking energy: -29.372 Base-Backbone interact. energy: -0.545 local terms energy: -52.048347 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -5.742 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: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -258.844214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.844214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.844214 (E_RNA) where: Base-Base interactions energy: -184.309 where: short stacking energy: -65.340 Base-Backbone interact. energy: -0.618 local terms energy: -73.917237 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -14.765 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -251.263811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.263811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.263811 (E_RNA) where: Base-Base interactions energy: -176.824 where: short stacking energy: -63.317 Base-Backbone interact. energy: -0.520 local terms energy: -73.919708 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -10.496 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -204.415442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.415442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.415442 (E_RNA) where: Base-Base interactions energy: -122.036 where: short stacking energy: -64.177 Base-Backbone interact. energy: -0.013 local terms energy: -82.365771 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -23.476 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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -188.572950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.572950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.572950 (E_RNA) where: Base-Base interactions energy: -107.329 where: short stacking energy: -48.380 Base-Backbone interact. energy: -1.165 local terms energy: -80.079102 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -108.247549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.247549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.247549 (E_RNA) where: Base-Base interactions energy: -37.394 where: short stacking energy: -36.866 Base-Backbone interact. energy: -0.453 local terms energy: -70.399967 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -13.921 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: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -161.892405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.892405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.892405 (E_RNA) where: Base-Base interactions energy: -93.362 where: short stacking energy: -58.921 Base-Backbone interact. energy: -0.207 local terms energy: -68.323409 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -10.181 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: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -98.301014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.301014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.301014 (E_RNA) where: Base-Base interactions energy: -38.437 where: short stacking energy: -38.227 Base-Backbone interact. energy: -0.092 local terms energy: -59.772193 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -87.796697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.796697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.796697 (E_RNA) where: Base-Base interactions energy: -35.430 where: short stacking energy: -25.512 Base-Backbone interact. energy: -0.386 local terms energy: -51.981080 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -3.342 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -87.673045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.673045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.673045 (E_RNA) where: Base-Base interactions energy: -34.866 where: short stacking energy: -20.258 Base-Backbone interact. energy: -0.286 local terms energy: -52.520808 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -7.094 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -82.166918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.166918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.166918 (E_RNA) where: Base-Base interactions energy: -28.896 where: short stacking energy: -23.744 Base-Backbone interact. energy: 2.659 local terms energy: -55.929799 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -11.439 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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -257.552180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.552180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.552180 (E_RNA) where: Base-Base interactions energy: -177.861 where: short stacking energy: -63.429 Base-Backbone interact. energy: -1.789 local terms energy: -77.901749 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -253.480825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.480825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.480825 (E_RNA) where: Base-Base interactions energy: -180.591 where: short stacking energy: -64.124 Base-Backbone interact. energy: 1.657 local terms energy: -74.546588 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -211.722488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.722488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.722488 (E_RNA) where: Base-Base interactions energy: -130.929 where: short stacking energy: -67.544 Base-Backbone interact. energy: -0.198 local terms energy: -80.595086 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -8.957 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: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -185.707978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.707978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.707978 (E_RNA) where: Base-Base interactions energy: -107.990 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.046 local terms energy: -77.672432 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -11.580 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: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -101.266695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.266695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.266695 (E_RNA) where: Base-Base interactions energy: -34.085 where: short stacking energy: -26.299 Base-Backbone interact. energy: -0.226 local terms energy: -66.955411 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -7.339 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: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -99.354185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.354185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.354185 (E_RNA) where: Base-Base interactions energy: -38.291 where: short stacking energy: -34.969 Base-Backbone interact. energy: -0.199 local terms energy: -60.865045 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -8.458 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: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -143.147596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.147596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.147596 (E_RNA) where: Base-Base interactions energy: -76.480 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.035 local terms energy: -66.632553 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -96.982599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.982599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.982599 (E_RNA) where: Base-Base interactions energy: -34.893 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.030 local terms energy: -62.060259 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -8.468 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: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -89.089335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.089335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.089335 (E_RNA) where: Base-Base interactions energy: -42.317 where: short stacking energy: -31.647 Base-Backbone interact. energy: 1.186 local terms energy: -47.958803 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -114.451303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.451303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.451303 (E_RNA) where: Base-Base interactions energy: -57.214 where: short stacking energy: -23.954 Base-Backbone interact. energy: -0.041 local terms energy: -57.196377 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -256.376207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.376207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.376207 (E_RNA) where: Base-Base interactions energy: -181.578 where: short stacking energy: -58.859 Base-Backbone interact. energy: -0.279 local terms energy: -74.519138 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -255.675893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.675893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.675893 (E_RNA) where: Base-Base interactions energy: -178.732 where: short stacking energy: -56.984 Base-Backbone interact. energy: -0.240 local terms energy: -76.703196 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -200.667646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.667646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.667646 (E_RNA) where: Base-Base interactions energy: -122.971 where: short stacking energy: -60.024 Base-Backbone interact. energy: -0.956 local terms energy: -76.740134 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -4.918 tors. eta vs tors. theta energy: -19.143 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -198.298667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.298667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.298667 (E_RNA) where: Base-Base interactions energy: -124.706 where: short stacking energy: -54.467 Base-Backbone interact. energy: -1.481 local terms energy: -72.110826 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -16.269 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: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -113.679328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.679328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.679328 (E_RNA) where: Base-Base interactions energy: -51.337 where: short stacking energy: -51.245 Base-Backbone interact. energy: -0.111 local terms energy: -62.231520 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -11.185 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: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -102.926303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.926303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.926303 (E_RNA) where: Base-Base interactions energy: -38.326 where: short stacking energy: -38.326 Base-Backbone interact. energy: -0.109 local terms energy: -64.491155 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -141.408693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.408693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.408693 (E_RNA) where: Base-Base interactions energy: -82.375 where: short stacking energy: -43.657 Base-Backbone interact. energy: 1.141 local terms energy: -60.175348 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -113.940626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.940626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.940626 (E_RNA) where: Base-Base interactions energy: -53.157 where: short stacking energy: -30.967 Base-Backbone interact. energy: -1.083 local terms energy: -59.700081 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -87.479752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.479752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.479752 (E_RNA) where: Base-Base interactions energy: -43.954 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.577 local terms energy: -42.948492 where: bonds (distance) C4'-P energy: -4.171 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -6.598 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -81.911464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.911464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.911464 (E_RNA) where: Base-Base interactions energy: -25.077 where: short stacking energy: -21.970 Base-Backbone interact. energy: -0.286 local terms energy: -56.548551 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: 2.634 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: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -259.002498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.002498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.002498 (E_RNA) where: Base-Base interactions energy: -180.279 where: short stacking energy: -64.544 Base-Backbone interact. energy: -0.159 local terms energy: -78.564791 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -258.357243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.357243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.357243 (E_RNA) where: Base-Base interactions energy: -178.696 where: short stacking energy: -66.156 Base-Backbone interact. energy: -0.124 local terms energy: -79.536796 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -195.669807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.669807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.669807 (E_RNA) where: Base-Base interactions energy: -114.159 where: short stacking energy: -58.925 Base-Backbone interact. energy: -0.446 local terms energy: -81.065068 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -17.389 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -184.211099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.211099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.211099 (E_RNA) where: Base-Base interactions energy: -111.464 where: short stacking energy: -55.786 Base-Backbone interact. energy: -0.881 local terms energy: -71.865470 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -10.033 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -17.899 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: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -124.449159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.449159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.449159 (E_RNA) where: Base-Base interactions energy: -60.544 where: short stacking energy: -42.483 Base-Backbone interact. energy: -0.023 local terms energy: -63.882426 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -8.946 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -142.677628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.677628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.677628 (E_RNA) where: Base-Base interactions energy: -72.379 where: short stacking energy: -38.014 Base-Backbone interact. energy: -0.076 local terms energy: -70.223053 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -97.027551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.027551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.027551 (E_RNA) where: Base-Base interactions energy: -38.748 where: short stacking energy: -38.310 Base-Backbone interact. energy: -0.175 local terms energy: -58.104730 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -99.230417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.230417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.230417 (E_RNA) where: Base-Base interactions energy: -34.498 where: short stacking energy: -32.487 Base-Backbone interact. energy: -0.352 local terms energy: -64.379581 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -81.862601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.862601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.862601 (E_RNA) where: Base-Base interactions energy: -26.628 where: short stacking energy: -26.114 Base-Backbone interact. energy: 1.013 local terms energy: -56.247197 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -78.076923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.076923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.076923 (E_RNA) where: Base-Base interactions energy: -29.378 where: short stacking energy: -24.976 Base-Backbone interact. energy: -0.581 local terms energy: -48.118736 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -6.793 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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -258.256393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.256393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.256393 (E_RNA) where: Base-Base interactions energy: -174.596 where: short stacking energy: -61.017 Base-Backbone interact. energy: -1.542 local terms energy: -82.118624 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -16.709 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -257.692224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.692224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.692224 (E_RNA) where: Base-Base interactions energy: -173.312 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.146 local terms energy: -84.233851 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -203.787079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.787079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.787079 (E_RNA) where: Base-Base interactions energy: -115.829 where: short stacking energy: -61.293 Base-Backbone interact. energy: 1.528 local terms energy: -89.485156 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -193.711318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.711318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.711318 (E_RNA) where: Base-Base interactions energy: -106.175 where: short stacking energy: -62.722 Base-Backbone interact. energy: -0.190 local terms energy: -87.346249 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -20.732 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -131.390026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.390026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.390026 (E_RNA) where: Base-Base interactions energy: -71.053 where: short stacking energy: -42.562 Base-Backbone interact. energy: -0.181 local terms energy: -60.155762 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -98.369439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.369439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.369439 (E_RNA) where: Base-Base interactions energy: -41.909 where: short stacking energy: -41.909 Base-Backbone interact. energy: 0.239 local terms energy: -56.699968 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -2.684 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -88.567719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.567719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.567719 (E_RNA) where: Base-Base interactions energy: -32.656 where: short stacking energy: -25.877 Base-Backbone interact. energy: -0.042 local terms energy: -55.869192 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -4.483 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: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -97.548184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.548184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.548184 (E_RNA) where: Base-Base interactions energy: -34.985 where: short stacking energy: -34.046 Base-Backbone interact. energy: -0.092 local terms energy: -62.471471 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -86.463135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.463135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.463135 (E_RNA) where: Base-Base interactions energy: -36.288 where: short stacking energy: -36.288 Base-Backbone interact. energy: -0.175 local terms energy: -50.000694 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: 3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -90.260324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.260324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.260324 (E_RNA) where: Base-Base interactions energy: -32.932 where: short stacking energy: -28.491 Base-Backbone interact. energy: -0.211 local terms energy: -57.118065 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -264.676236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.676236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.676236 (E_RNA) where: Base-Base interactions energy: -187.414 where: short stacking energy: -68.450 Base-Backbone interact. energy: -0.620 local terms energy: -76.642134 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -251.829849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.829849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.829849 (E_RNA) where: Base-Base interactions energy: -170.218 where: short stacking energy: -55.431 Base-Backbone interact. energy: -2.142 local terms energy: -79.470095 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -197.779503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.779503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.779503 (E_RNA) where: Base-Base interactions energy: -120.097 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.188 local terms energy: -77.493895 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -10.890 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -174.437859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.437859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.437859 (E_RNA) where: Base-Base interactions energy: -101.185 where: short stacking energy: -52.343 Base-Backbone interact. energy: -0.138 local terms energy: -73.114481 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -10.505 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -146.351937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.351937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.351937 (E_RNA) where: Base-Base interactions energy: -81.183 where: short stacking energy: -47.579 Base-Backbone interact. energy: -0.040 local terms energy: -65.129234 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -10.560 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -95.021144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.021144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.021144 (E_RNA) where: Base-Base interactions energy: -45.408 where: short stacking energy: -24.770 Base-Backbone interact. energy: -0.489 local terms energy: -49.124079 where: bonds (distance) C4'-P energy: -9.189 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -94.320153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.320153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.320153 (E_RNA) where: Base-Base interactions energy: -34.591 where: short stacking energy: -35.426 Base-Backbone interact. energy: -0.164 local terms energy: -59.564934 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -6.367 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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -95.330812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.330812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.330812 (E_RNA) where: Base-Base interactions energy: -36.410 where: short stacking energy: -37.079 Base-Backbone interact. energy: -0.095 local terms energy: -58.825621 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -11.193 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -83.009858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.009858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.009858 (E_RNA) where: Base-Base interactions energy: -32.487 where: short stacking energy: -22.971 Base-Backbone interact. energy: -0.203 local terms energy: -50.319663 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -0.724 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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -92.116996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.116996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.116996 (E_RNA) where: Base-Base interactions energy: -42.008 where: short stacking energy: -29.445 Base-Backbone interact. energy: -0.856 local terms energy: -49.253591 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -260.839529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.839529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.839529 (E_RNA) where: Base-Base interactions energy: -180.550 where: short stacking energy: -62.910 Base-Backbone interact. energy: -0.135 local terms energy: -80.155089 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -11.611 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: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -251.994519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.994519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.994519 (E_RNA) where: Base-Base interactions energy: -174.160 where: short stacking energy: -60.528 Base-Backbone interact. energy: -1.380 local terms energy: -76.455177 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -197.308482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.308482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.308482 (E_RNA) where: Base-Base interactions energy: -122.298 where: short stacking energy: -61.737 Base-Backbone interact. energy: 0.686 local terms energy: -75.696320 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -19.417 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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -183.935210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.935210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.935210 (E_RNA) where: Base-Base interactions energy: -109.596 where: short stacking energy: -59.972 Base-Backbone interact. energy: -0.715 local terms energy: -73.624740 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -13.386 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -114.917810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.917810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.917810 (E_RNA) where: Base-Base interactions energy: -48.248 where: short stacking energy: -39.986 Base-Backbone interact. energy: 2.185 local terms energy: -68.854653 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -11.792 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: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -135.327090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.327090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.327090 (E_RNA) where: Base-Base interactions energy: -70.480 where: short stacking energy: -36.041 Base-Backbone interact. energy: -0.137 local terms energy: -64.710378 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -116.468318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.468318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.468318 (E_RNA) where: Base-Base interactions energy: -55.685 where: short stacking energy: -53.207 Base-Backbone interact. energy: -0.132 local terms energy: -60.650586 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -88.306147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.306147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.306147 (E_RNA) where: Base-Base interactions energy: -33.437 where: short stacking energy: -32.546 Base-Backbone interact. energy: -0.607 local terms energy: -54.261457 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -87.198211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.198211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.198211 (E_RNA) where: Base-Base interactions energy: -36.045 where: short stacking energy: -28.168 Base-Backbone interact. energy: -0.405 local terms energy: -50.748012 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: 2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -78.732570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.732570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.732570 (E_RNA) where: Base-Base interactions energy: -25.783 where: short stacking energy: -22.247 Base-Backbone interact. energy: -0.182 local terms energy: -52.767415 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: 2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -271.197296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.197296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.197296 (E_RNA) where: Base-Base interactions energy: -187.707 where: short stacking energy: -71.171 Base-Backbone interact. energy: -2.118 local terms energy: -81.372876 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -8.834 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: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -256.443888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.443888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.443888 (E_RNA) where: Base-Base interactions energy: -180.868 where: short stacking energy: -66.051 Base-Backbone interact. energy: 0.034 local terms energy: -75.610210 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -188.118273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.118273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.118273 (E_RNA) where: Base-Base interactions energy: -114.826 where: short stacking energy: -60.427 Base-Backbone interact. energy: -0.366 local terms energy: -72.926307 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -16.478 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -186.378737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.378737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.378737 (E_RNA) where: Base-Base interactions energy: -112.941 where: short stacking energy: -58.231 Base-Backbone interact. energy: -0.346 local terms energy: -73.091815 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -114.376791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.376791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.376791 (E_RNA) where: Base-Base interactions energy: -44.972 where: short stacking energy: -44.107 Base-Backbone interact. energy: -0.510 local terms energy: -68.894986 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -6.935 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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -150.582377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.582377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.582377 (E_RNA) where: Base-Base interactions energy: -88.013 where: short stacking energy: -39.630 Base-Backbone interact. energy: -1.037 local terms energy: -61.532271 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -96.339310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.339310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.339310 (E_RNA) where: Base-Base interactions energy: -36.296 where: short stacking energy: -36.296 Base-Backbone interact. energy: -0.163 local terms energy: -59.880061 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -90.694985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.694985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.694985 (E_RNA) where: Base-Base interactions energy: -32.548 where: short stacking energy: -19.185 Base-Backbone interact. energy: -0.101 local terms energy: -58.046224 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: 2.223 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -84.799652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.799652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.799652 (E_RNA) where: Base-Base interactions energy: -29.075 where: short stacking energy: -20.974 Base-Backbone interact. energy: 0.546 local terms energy: -56.270367 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: 2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -80.633121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.633121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.633121 (E_RNA) where: Base-Base interactions energy: -25.620 where: short stacking energy: -24.609 Base-Backbone interact. energy: -0.163 local terms energy: -54.850265 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -0.597 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: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -263.569393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.569393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.569393 (E_RNA) where: Base-Base interactions energy: -185.749 where: short stacking energy: -57.042 Base-Backbone interact. energy: -0.527 local terms energy: -77.293917 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -259.027247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.027247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.027247 (E_RNA) where: Base-Base interactions energy: -180.889 where: short stacking energy: -62.976 Base-Backbone interact. energy: -2.422 local terms energy: -75.716852 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -6.673 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: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -200.837092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.837092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.837092 (E_RNA) where: Base-Base interactions energy: -123.457 where: short stacking energy: -50.651 Base-Backbone interact. energy: -1.452 local terms energy: -75.928292 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -194.755712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.755712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.755712 (E_RNA) where: Base-Base interactions energy: -114.374 where: short stacking energy: -67.569 Base-Backbone interact. energy: -0.107 local terms energy: -80.275198 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -147.025610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.025610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.025610 (E_RNA) where: Base-Base interactions energy: -76.340 where: short stacking energy: -47.843 Base-Backbone interact. energy: -1.941 local terms energy: -68.744147 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -11.930 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -112.614238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.614238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.614238 (E_RNA) where: Base-Base interactions energy: -56.101 where: short stacking energy: -37.976 Base-Backbone interact. energy: 1.313 local terms energy: -57.826849 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -93.812425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.812425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.812425 (E_RNA) where: Base-Base interactions energy: -28.879 where: short stacking energy: -25.324 Base-Backbone interact. energy: 0.191 local terms energy: -65.124171 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -11.380 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: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -88.617589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.617589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.617589 (E_RNA) where: Base-Base interactions energy: -28.354 where: short stacking energy: -28.194 Base-Backbone interact. energy: -0.272 local terms energy: -59.991139 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -2.539 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: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -90.247122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.247122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.247122 (E_RNA) where: Base-Base interactions energy: -31.267 where: short stacking energy: -31.267 Base-Backbone interact. energy: -0.009 local terms energy: -58.970713 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -10.228 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -83.229181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.229181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.229181 (E_RNA) where: Base-Base interactions energy: -31.073 where: short stacking energy: -19.861 Base-Backbone interact. energy: -0.365 local terms energy: -51.791286 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -257.579145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.579145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.579145 (E_RNA) where: Base-Base interactions energy: -182.865 where: short stacking energy: -58.583 Base-Backbone interact. energy: -0.339 local terms energy: -74.375257 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -257.613510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.613510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.613510 (E_RNA) where: Base-Base interactions energy: -173.008 where: short stacking energy: -65.441 Base-Backbone interact. energy: -0.288 local terms energy: -84.317580 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -20.547 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: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -169.038187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.038187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.038187 (E_RNA) where: Base-Base interactions energy: -90.800 where: short stacking energy: -43.703 Base-Backbone interact. energy: -0.759 local terms energy: -77.479692 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -11.541 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -196.556242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.556242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.556242 (E_RNA) where: Base-Base interactions energy: -111.292 where: short stacking energy: -51.710 Base-Backbone interact. energy: -0.004 local terms energy: -85.260442 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -11.549 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -158.743492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.743492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.743492 (E_RNA) where: Base-Base interactions energy: -94.072 where: short stacking energy: -57.078 Base-Backbone interact. energy: 0.461 local terms energy: -65.132233 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -11.220 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -129.334667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.334667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.334667 (E_RNA) where: Base-Base interactions energy: -59.053 where: short stacking energy: -40.622 Base-Backbone interact. energy: -0.814 local terms energy: -69.467729 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -9.310 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -110.548956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.548956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.548956 (E_RNA) where: Base-Base interactions energy: -45.686 where: short stacking energy: -45.686 Base-Backbone interact. energy: -0.136 local terms energy: -64.726178 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -109.869106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.869106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.869106 (E_RNA) where: Base-Base interactions energy: -52.776 where: short stacking energy: -42.077 Base-Backbone interact. energy: -0.113 local terms energy: -56.980421 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -89.634271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.634271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.634271 (E_RNA) where: Base-Base interactions energy: -34.633 where: short stacking energy: -27.770 Base-Backbone interact. energy: -0.286 local terms energy: -54.715804 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -79.619099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.619099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.619099 (E_RNA) where: Base-Base interactions energy: -17.826 where: short stacking energy: -14.615 Base-Backbone interact. energy: 0.566 local terms energy: -62.359008 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -10.646 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: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -265.158456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.158456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.158456 (E_RNA) where: Base-Base interactions energy: -186.147 where: short stacking energy: -69.393 Base-Backbone interact. energy: -0.759 local terms energy: -78.252413 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -251.245327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.245327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.245327 (E_RNA) where: Base-Base interactions energy: -177.329 where: short stacking energy: -55.321 Base-Backbone interact. energy: -0.546 local terms energy: -73.369821 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -207.736407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.736407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.736407 (E_RNA) where: Base-Base interactions energy: -124.619 where: short stacking energy: -64.764 Base-Backbone interact. energy: -0.051 local terms energy: -83.065977 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -175.609913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.609913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.609913 (E_RNA) where: Base-Base interactions energy: -103.573 where: short stacking energy: -47.610 Base-Backbone interact. energy: -0.021 local terms energy: -72.016151 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -114.605948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.605948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.605948 (E_RNA) where: Base-Base interactions energy: -46.498 where: short stacking energy: -35.955 Base-Backbone interact. energy: -0.079 local terms energy: -68.028216 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -113.015343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.015343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.015343 (E_RNA) where: Base-Base interactions energy: -59.268 where: short stacking energy: -38.160 Base-Backbone interact. energy: -0.149 local terms energy: -53.599018 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -94.945384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.945384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.945384 (E_RNA) where: Base-Base interactions energy: -31.280 where: short stacking energy: -27.814 Base-Backbone interact. energy: -0.334 local terms energy: -63.330696 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -90.057316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.057316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.057316 (E_RNA) where: Base-Base interactions energy: -34.941 where: short stacking energy: -34.941 Base-Backbone interact. energy: -0.174 local terms energy: -54.942249 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -90.279298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.279298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.279298 (E_RNA) where: Base-Base interactions energy: -33.690 where: short stacking energy: -30.291 Base-Backbone interact. energy: -0.111 local terms energy: -56.478284 where: bonds (distance) C4'-P energy: -9.004 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -10.035 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: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -82.503085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.503085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.503085 (E_RNA) where: Base-Base interactions energy: -30.704 where: short stacking energy: -30.434 Base-Backbone interact. energy: -1.445 local terms energy: -50.354096 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -1.105 tors. eta vs tors. theta energy: -2.767 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: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -260.687979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.687979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.687979 (E_RNA) where: Base-Base interactions energy: -184.922 where: short stacking energy: -59.840 Base-Backbone interact. energy: -0.684 local terms energy: -75.082431 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -19.439 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: 153 Temperature: 0.950000 Total energy: -258.167329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.167329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.167329 (E_RNA) where: Base-Base interactions energy: -186.877 where: short stacking energy: -58.688 Base-Backbone interact. energy: -0.467 local terms energy: -70.823227 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -193.152625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.152625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.152625 (E_RNA) where: Base-Base interactions energy: -114.418 where: short stacking energy: -62.029 Base-Backbone interact. energy: -0.618 local terms energy: -78.116917 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -188.348554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.348554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.348554 (E_RNA) where: Base-Base interactions energy: -109.946 where: short stacking energy: -63.075 Base-Backbone interact. energy: 0.236 local terms energy: -78.638114 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -19.528 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -117.121331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.121331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.121331 (E_RNA) where: Base-Base interactions energy: -48.558 where: short stacking energy: -39.098 Base-Backbone interact. energy: -1.453 local terms energy: -67.110195 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -9.591 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: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -108.657434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.657434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.657434 (E_RNA) where: Base-Base interactions energy: -39.630 where: short stacking energy: -29.739 Base-Backbone interact. energy: -0.308 local terms energy: -68.719006 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -7.605 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -95.406540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.406540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.406540 (E_RNA) where: Base-Base interactions energy: -33.277 where: short stacking energy: -20.613 Base-Backbone interact. energy: -1.085 local terms energy: -61.044493 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -89.861707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.861707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.861707 (E_RNA) where: Base-Base interactions energy: -40.721 where: short stacking energy: -40.721 Base-Backbone interact. energy: 2.988 local terms energy: -52.128769 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -11.353 flat angles P-C4'-P energy: -5.350 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: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -89.407681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.407681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.407681 (E_RNA) where: Base-Base interactions energy: -32.366 where: short stacking energy: -22.548 Base-Backbone interact. energy: -0.137 local terms energy: -56.905051 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: 1.753 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: 153 Temperature: 1.350000 Total energy: -83.873487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.873487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.873487 (E_RNA) where: Base-Base interactions energy: -24.488 where: short stacking energy: -24.488 Base-Backbone interact. energy: -0.082 local terms energy: -59.303634 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -270.089144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.089144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.089144 (E_RNA) where: Base-Base interactions energy: -183.225 where: short stacking energy: -66.830 Base-Backbone interact. energy: -0.122 local terms energy: -86.743036 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -265.149227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.149227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.149227 (E_RNA) where: Base-Base interactions energy: -189.019 where: short stacking energy: -61.498 Base-Backbone interact. energy: -0.272 local terms energy: -75.857942 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -20.337 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -196.538122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.538122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.538122 (E_RNA) where: Base-Base interactions energy: -119.431 where: short stacking energy: -57.573 Base-Backbone interact. energy: -0.127 local terms energy: -76.980052 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -190.408510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.408510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.408510 (E_RNA) where: Base-Base interactions energy: -115.804 where: short stacking energy: -57.528 Base-Backbone interact. energy: -0.317 local terms energy: -74.287852 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -103.585598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.585598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.585598 (E_RNA) where: Base-Base interactions energy: -42.045 where: short stacking energy: -26.589 Base-Backbone interact. energy: -0.151 local terms energy: -61.389774 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -5.785 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -117.581844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.581844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.581844 (E_RNA) where: Base-Base interactions energy: -54.607 where: short stacking energy: -54.607 Base-Backbone interact. energy: -0.143 local terms energy: -62.831438 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -8.672 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: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -95.589893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.589893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.589893 (E_RNA) where: Base-Base interactions energy: -42.186 where: short stacking energy: -42.186 Base-Backbone interact. energy: -0.141 local terms energy: -53.263353 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -97.255905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.255905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.255905 (E_RNA) where: Base-Base interactions energy: -31.045 where: short stacking energy: -30.773 Base-Backbone interact. energy: 0.564 local terms energy: -66.774037 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -9.205 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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -90.138887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.138887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.138887 (E_RNA) where: Base-Base interactions energy: -42.635 where: short stacking energy: -28.755 Base-Backbone interact. energy: 0.877 local terms energy: -48.380515 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: 0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -79.049508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.049508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.049508 (E_RNA) where: Base-Base interactions energy: -29.202 where: short stacking energy: -29.172 Base-Backbone interact. energy: -0.349 local terms energy: -49.498447 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -260.109854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.109854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.109854 (E_RNA) where: Base-Base interactions energy: -178.189 where: short stacking energy: -67.039 Base-Backbone interact. energy: -0.153 local terms energy: -81.767741 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -21.840 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: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -258.257268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.257268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.257268 (E_RNA) where: Base-Base interactions energy: -182.167 where: short stacking energy: -66.846 Base-Backbone interact. energy: 0.926 local terms energy: -77.016162 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -3.897 tors. eta vs tors. theta energy: -21.722 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -194.231536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.231536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.231536 (E_RNA) where: Base-Base interactions energy: -110.674 where: short stacking energy: -64.527 Base-Backbone interact. energy: -0.362 local terms energy: -83.195925 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -8.161 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: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -188.208743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.208743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.208743 (E_RNA) where: Base-Base interactions energy: -110.448 where: short stacking energy: -53.174 Base-Backbone interact. energy: -0.013 local terms energy: -77.747592 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -8.348 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: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -121.768003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.768003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.768003 (E_RNA) where: Base-Base interactions energy: -65.872 where: short stacking energy: -22.685 Base-Backbone interact. energy: 2.017 local terms energy: -57.912944 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -114.044752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.044752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.044752 (E_RNA) where: Base-Base interactions energy: -57.124 where: short stacking energy: -43.533 Base-Backbone interact. energy: 1.540 local terms energy: -58.460662 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -10.067 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: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -119.000306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.000306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.000306 (E_RNA) where: Base-Base interactions energy: -54.942 where: short stacking energy: -46.775 Base-Backbone interact. energy: -0.106 local terms energy: -63.952105 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -92.226357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.226357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.226357 (E_RNA) where: Base-Base interactions energy: -39.714 where: short stacking energy: -39.714 Base-Backbone interact. energy: -0.268 local terms energy: -52.244254 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -88.973124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.973124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.973124 (E_RNA) where: Base-Base interactions energy: -26.591 where: short stacking energy: -19.371 Base-Backbone interact. energy: -0.139 local terms energy: -62.243256 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -10.807 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: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -90.802175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.802175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.802175 (E_RNA) where: Base-Base interactions energy: -33.942 where: short stacking energy: -23.164 Base-Backbone interact. energy: -0.789 local terms energy: -56.070953 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -4.530 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: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -272.030967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.030967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.030967 (E_RNA) where: Base-Base interactions energy: -180.580 where: short stacking energy: -78.976 Base-Backbone interact. energy: -0.105 local terms energy: -91.345729 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -249.746202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.746202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.746202 (E_RNA) where: Base-Base interactions energy: -174.341 where: short stacking energy: -58.231 Base-Backbone interact. energy: -0.495 local terms energy: -74.909513 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -194.279350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.279350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.279350 (E_RNA) where: Base-Base interactions energy: -110.542 where: short stacking energy: -59.316 Base-Backbone interact. energy: -1.481 local terms energy: -82.256374 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -190.208415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.208415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.208415 (E_RNA) where: Base-Base interactions energy: -117.261 where: short stacking energy: -58.234 Base-Backbone interact. energy: -0.370 local terms energy: -72.577103 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -17.978 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -147.855366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.855366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.855366 (E_RNA) where: Base-Base interactions energy: -89.132 where: short stacking energy: -34.805 Base-Backbone interact. energy: -0.206 local terms energy: -58.517244 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -7.368 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: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -130.382157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.382157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.382157 (E_RNA) where: Base-Base interactions energy: -58.848 where: short stacking energy: -24.417 Base-Backbone interact. energy: -0.212 local terms energy: -71.322065 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -4.549 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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -98.465661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.465661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.465661 (E_RNA) where: Base-Base interactions energy: -35.634 where: short stacking energy: -33.875 Base-Backbone interact. energy: 0.194 local terms energy: -63.026351 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -104.371572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.371572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.371572 (E_RNA) where: Base-Base interactions energy: -29.960 where: short stacking energy: -29.312 Base-Backbone interact. energy: -0.063 local terms energy: -74.348976 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -88.993397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.993397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.993397 (E_RNA) where: Base-Base interactions energy: -41.857 where: short stacking energy: -34.127 Base-Backbone interact. energy: -0.298 local terms energy: -46.838455 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -9.509 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -94.306548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.306548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.306548 (E_RNA) where: Base-Base interactions energy: -34.051 where: short stacking energy: -30.379 Base-Backbone interact. energy: -0.248 local terms energy: -60.007967 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -265.877222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.877222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.877222 (E_RNA) where: Base-Base interactions energy: -186.468 where: short stacking energy: -74.928 Base-Backbone interact. energy: -0.002 local terms energy: -79.407782 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -260.194721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.194721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.194721 (E_RNA) where: Base-Base interactions energy: -174.670 where: short stacking energy: -64.774 Base-Backbone interact. energy: -1.641 local terms energy: -83.883355 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -191.498379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.498379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.498379 (E_RNA) where: Base-Base interactions energy: -116.376 where: short stacking energy: -61.631 Base-Backbone interact. energy: -0.014 local terms energy: -75.108345 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -194.323972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.323972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.323972 (E_RNA) where: Base-Base interactions energy: -111.804 where: short stacking energy: -57.247 Base-Backbone interact. energy: -0.064 local terms energy: -82.456560 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -19.705 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: 157 Temperature: 1.100000 Total energy: -103.534236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.534236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.534236 (E_RNA) where: Base-Base interactions energy: -40.704 where: short stacking energy: -34.305 Base-Backbone interact. energy: 0.600 local terms energy: -63.430018 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -129.894435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.894435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.894435 (E_RNA) where: Base-Base interactions energy: -71.824 where: short stacking energy: -31.133 Base-Backbone interact. energy: -0.512 local terms energy: -57.558644 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -7.365 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: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -106.830018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.830018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.830018 (E_RNA) where: Base-Base interactions energy: -44.240 where: short stacking energy: -29.088 Base-Backbone interact. energy: -0.145 local terms energy: -62.444824 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -3.839 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -89.570544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.570544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.570544 (E_RNA) where: Base-Base interactions energy: -24.060 where: short stacking energy: -20.193 Base-Backbone interact. energy: -0.122 local terms energy: -65.387706 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -10.516 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: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -85.106927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.106927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.106927 (E_RNA) where: Base-Base interactions energy: -21.102 where: short stacking energy: -21.102 Base-Backbone interact. energy: -0.124 local terms energy: -63.881362 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -4.514 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: 157 Temperature: 1.350000 Total energy: -78.614773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.614773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.614773 (E_RNA) where: Base-Base interactions energy: -25.665 where: short stacking energy: -25.665 Base-Backbone interact. energy: -0.125 local terms energy: -52.824483 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: 2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -258.050100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.050100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.050100 (E_RNA) where: Base-Base interactions energy: -178.670 where: short stacking energy: -77.010 Base-Backbone interact. energy: -0.003 local terms energy: -79.377077 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -259.699515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.699515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.699515 (E_RNA) where: Base-Base interactions energy: -187.130 where: short stacking energy: -64.296 Base-Backbone interact. energy: -0.668 local terms energy: -71.901370 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -21.378 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -205.497359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.497359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.497359 (E_RNA) where: Base-Base interactions energy: -120.962 where: short stacking energy: -68.406 Base-Backbone interact. energy: -0.075 local terms energy: -84.459976 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -185.527047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.527047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.527047 (E_RNA) where: Base-Base interactions energy: -107.805 where: short stacking energy: -56.199 Base-Backbone interact. energy: -0.101 local terms energy: -77.620940 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -146.359533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.359533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.359533 (E_RNA) where: Base-Base interactions energy: -78.630 where: short stacking energy: -41.136 Base-Backbone interact. energy: -0.220 local terms energy: -67.509937 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -9.727 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: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -100.730161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.730161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.730161 (E_RNA) where: Base-Base interactions energy: -42.803 where: short stacking energy: -34.107 Base-Backbone interact. energy: -0.033 local terms energy: -57.893969 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -9.263 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -143.565807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.565807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.565807 (E_RNA) where: Base-Base interactions energy: -83.307 where: short stacking energy: -50.274 Base-Backbone interact. energy: 0.009 local terms energy: -60.268094 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -9.607 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -88.680390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.680390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.680390 (E_RNA) where: Base-Base interactions energy: -33.184 where: short stacking energy: -33.184 Base-Backbone interact. energy: -0.102 local terms energy: -55.395118 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -5.026 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -94.135712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.135712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.135712 (E_RNA) where: Base-Base interactions energy: -43.951 where: short stacking energy: -26.953 Base-Backbone interact. energy: -0.429 local terms energy: -49.755754 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -2.440 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -94.045004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.045004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.045004 (E_RNA) where: Base-Base interactions energy: -42.835 where: short stacking energy: -31.138 Base-Backbone interact. energy: -0.084 local terms energy: -51.125618 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -3.386 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: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -264.990711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.990711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.990711 (E_RNA) where: Base-Base interactions energy: -176.413 where: short stacking energy: -79.122 Base-Backbone interact. energy: -0.414 local terms energy: -88.164002 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -26.941 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: 159 Temperature: 0.950000 Total energy: -183.248594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.248594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.248594 (E_RNA) where: Base-Base interactions energy: -117.406 where: short stacking energy: -51.919 Base-Backbone interact. energy: -0.207 local terms energy: -65.635112 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -5.472 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: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -254.373299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.373299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.373299 (E_RNA) where: Base-Base interactions energy: -180.480 where: short stacking energy: -58.844 Base-Backbone interact. energy: -0.186 local terms energy: -73.707291 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -1.016 tors. eta vs tors. theta energy: -19.315 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -181.424872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.424872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.424872 (E_RNA) where: Base-Base interactions energy: -113.394 where: short stacking energy: -65.461 Base-Backbone interact. energy: -0.706 local terms energy: -67.324861 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -10.515 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -16.569 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: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -111.159598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.159598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.159598 (E_RNA) where: Base-Base interactions energy: -43.788 where: short stacking energy: -41.861 Base-Backbone interact. energy: 1.518 local terms energy: -68.889365 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -8.114 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: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -155.265215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.265215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.265215 (E_RNA) where: Base-Base interactions energy: -88.262 where: short stacking energy: -44.529 Base-Backbone interact. energy: 1.411 local terms energy: -68.414673 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -10.865 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: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -90.096516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.096516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.096516 (E_RNA) where: Base-Base interactions energy: -29.904 where: short stacking energy: -24.143 Base-Backbone interact. energy: -0.399 local terms energy: -59.793863 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -94.345346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.345346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.345346 (E_RNA) where: Base-Base interactions energy: -31.735 where: short stacking energy: -31.935 Base-Backbone interact. energy: -0.758 local terms energy: -61.852262 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -85.274323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.274323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.274323 (E_RNA) where: Base-Base interactions energy: -23.177 where: short stacking energy: -19.826 Base-Backbone interact. energy: -0.190 local terms energy: -61.907928 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -86.705613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.705613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.705613 (E_RNA) where: Base-Base interactions energy: -32.577 where: short stacking energy: -29.484 Base-Backbone interact. energy: 1.579 local terms energy: -55.707172 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: 2.190 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: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -261.090158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.090158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.090158 (E_RNA) where: Base-Base interactions energy: -173.424 where: short stacking energy: -69.057 Base-Backbone interact. energy: -0.599 local terms energy: -87.067227 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -24.172 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -206.185063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.185063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.185063 (E_RNA) where: Base-Base interactions energy: -127.807 where: short stacking energy: -64.898 Base-Backbone interact. energy: -0.294 local terms energy: -78.083298 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -18.038 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -248.918236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.918236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.918236 (E_RNA) where: Base-Base interactions energy: -177.658 where: short stacking energy: -57.755 Base-Backbone interact. energy: -1.099 local terms energy: -70.161801 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -1.843 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -189.378187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.378187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.378187 (E_RNA) where: Base-Base interactions energy: -114.294 where: short stacking energy: -56.513 Base-Backbone interact. energy: -0.166 local terms energy: -74.918150 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -167.900076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.900076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.900076 (E_RNA) where: Base-Base interactions energy: -102.123 where: short stacking energy: -44.073 Base-Backbone interact. energy: -0.270 local terms energy: -65.507450 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -97.911872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.911872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.911872 (E_RNA) where: Base-Base interactions energy: -36.176 where: short stacking energy: -21.926 Base-Backbone interact. energy: 0.772 local terms energy: -62.508827 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -0.438 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: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -108.511724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.511724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.511724 (E_RNA) where: Base-Base interactions energy: -48.312 where: short stacking energy: -24.305 Base-Backbone interact. energy: -0.732 local terms energy: -59.468106 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -86.381917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.381917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.381917 (E_RNA) where: Base-Base interactions energy: -24.693 where: short stacking energy: -24.693 Base-Backbone interact. energy: -0.154 local terms energy: -61.535147 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -86.736783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.736783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.736783 (E_RNA) where: Base-Base interactions energy: -34.781 where: short stacking energy: -26.111 Base-Backbone interact. energy: -0.347 local terms energy: -51.609316 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -11.457 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -76.240275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.240275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.240275 (E_RNA) where: Base-Base interactions energy: -19.758 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.203 local terms energy: -56.279145 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -9.004 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: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -261.719848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.719848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.719848 (E_RNA) where: Base-Base interactions energy: -175.135 where: short stacking energy: -70.926 Base-Backbone interact. energy: -0.767 local terms energy: -85.818303 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -27.985 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: 161 Temperature: 0.950000 Total energy: -251.030927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.030927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.030927 (E_RNA) where: Base-Base interactions energy: -173.876 where: short stacking energy: -60.083 Base-Backbone interact. energy: -0.281 local terms energy: -76.874652 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -14.182 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: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -193.328632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.328632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.328632 (E_RNA) where: Base-Base interactions energy: -116.601 where: short stacking energy: -54.021 Base-Backbone interact. energy: -0.061 local terms energy: -76.666692 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -204.806562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.806562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.806562 (E_RNA) where: Base-Base interactions energy: -120.701 where: short stacking energy: -62.991 Base-Backbone interact. energy: -0.093 local terms energy: -84.012787 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -180.048761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.048761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.048761 (E_RNA) where: Base-Base interactions energy: -107.442 where: short stacking energy: -54.842 Base-Backbone interact. energy: -0.663 local terms energy: -71.943585 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -127.902287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.902287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.902287 (E_RNA) where: Base-Base interactions energy: -58.640 where: short stacking energy: -28.757 Base-Backbone interact. energy: -0.634 local terms energy: -68.628294 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -7.281 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -98.417413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.417413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.417413 (E_RNA) where: Base-Base interactions energy: -37.339 where: short stacking energy: -31.074 Base-Backbone interact. energy: -1.152 local terms energy: -59.926119 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -90.898499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.898499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.898499 (E_RNA) where: Base-Base interactions energy: -37.848 where: short stacking energy: -30.613 Base-Backbone interact. energy: 2.931 local terms energy: -55.980923 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -84.503300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.503300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.503300 (E_RNA) where: Base-Base interactions energy: -30.959 where: short stacking energy: -28.809 Base-Backbone interact. energy: -0.117 local terms energy: -53.427230 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -7.811 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: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -87.508069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.508069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.508069 (E_RNA) where: Base-Base interactions energy: -35.867 where: short stacking energy: -30.431 Base-Backbone interact. energy: -0.220 local terms energy: -51.421521 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: 2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -253.191191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.191191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.191191 (E_RNA) where: Base-Base interactions energy: -165.625 where: short stacking energy: -71.012 Base-Backbone interact. energy: -0.293 local terms energy: -87.273279 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -22.821 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: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -249.379071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.379071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.379071 (E_RNA) where: Base-Base interactions energy: -173.598 where: short stacking energy: -60.052 Base-Backbone interact. energy: -1.055 local terms energy: -74.725814 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -190.907772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.907772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.907772 (E_RNA) where: Base-Base interactions energy: -119.404 where: short stacking energy: -65.423 Base-Backbone interact. energy: 1.092 local terms energy: -72.595533 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -10.757 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: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -188.918933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.918933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.918933 (E_RNA) where: Base-Base interactions energy: -111.284 where: short stacking energy: -57.846 Base-Backbone interact. energy: 0.480 local terms energy: -78.115105 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -17.549 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: 162 Temperature: 1.100000 Total energy: -184.779684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.779684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.779684 (E_RNA) where: Base-Base interactions energy: -104.567 where: short stacking energy: -58.851 Base-Backbone interact. energy: -0.006 local terms energy: -80.206054 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -11.964 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: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -142.606267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.606267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.606267 (E_RNA) where: Base-Base interactions energy: -82.663 where: short stacking energy: -48.838 Base-Backbone interact. energy: -0.302 local terms energy: -59.641469 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -110.116015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.116015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.116015 (E_RNA) where: Base-Base interactions energy: -49.366 where: short stacking energy: -37.440 Base-Backbone interact. energy: 1.151 local terms energy: -61.901307 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -9.006 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -89.832618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.832618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.832618 (E_RNA) where: Base-Base interactions energy: -42.541 where: short stacking energy: -18.705 Base-Backbone interact. energy: -0.620 local terms energy: -46.671038 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -3.306 tors. eta vs tors. theta energy: 3.797 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -90.648194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.648194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.648194 (E_RNA) where: Base-Base interactions energy: -43.307 where: short stacking energy: -26.725 Base-Backbone interact. energy: -0.270 local terms energy: -47.071336 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -2.476 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: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -89.404292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.404292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.404292 (E_RNA) where: Base-Base interactions energy: -31.654 where: short stacking energy: -23.128 Base-Backbone interact. energy: -0.042 local terms energy: -57.708295 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -5.110 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: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -264.787696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.787696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.787696 (E_RNA) where: Base-Base interactions energy: -180.897 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.170 local terms energy: -83.720539 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -26.331 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: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -254.414685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.414685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.414685 (E_RNA) where: Base-Base interactions energy: -177.709 where: short stacking energy: -58.754 Base-Backbone interact. energy: -1.218 local terms energy: -75.488046 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -4.295 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: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -203.596007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.596007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.596007 (E_RNA) where: Base-Base interactions energy: -126.808 where: short stacking energy: -56.131 Base-Backbone interact. energy: -0.255 local terms energy: -76.533083 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -13.424 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: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -179.590961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.590961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.590961 (E_RNA) where: Base-Base interactions energy: -107.560 where: short stacking energy: -60.093 Base-Backbone interact. energy: -0.274 local terms energy: -71.756915 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -13.153 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: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -183.041748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.041748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.041748 (E_RNA) where: Base-Base interactions energy: -112.463 where: short stacking energy: -57.118 Base-Backbone interact. energy: -0.201 local terms energy: -70.377594 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -153.023216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.023216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.023216 (E_RNA) where: Base-Base interactions energy: -79.539 where: short stacking energy: -44.641 Base-Backbone interact. energy: -0.660 local terms energy: -72.823989 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -9.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -92.789407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.789407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.789407 (E_RNA) where: Base-Base interactions energy: -31.629 where: short stacking energy: -28.640 Base-Backbone interact. energy: -0.899 local terms energy: -60.261151 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -10.748 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -89.980118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.980118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.980118 (E_RNA) where: Base-Base interactions energy: -28.627 where: short stacking energy: -26.004 Base-Backbone interact. energy: -0.338 local terms energy: -61.015157 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -86.495220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.495220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.495220 (E_RNA) where: Base-Base interactions energy: -39.771 where: short stacking energy: -23.119 Base-Backbone interact. energy: -0.467 local terms energy: -46.257820 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -6.341 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -77.663247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.663247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.663247 (E_RNA) where: Base-Base interactions energy: -31.885 where: short stacking energy: -31.182 Base-Backbone interact. energy: -0.373 local terms energy: -45.405493 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: 2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -260.821664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.821664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.821664 (E_RNA) where: Base-Base interactions energy: -174.129 where: short stacking energy: -75.856 Base-Backbone interact. energy: -0.167 local terms energy: -86.524873 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -257.955528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.955528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.955528 (E_RNA) where: Base-Base interactions energy: -178.874 where: short stacking energy: -65.701 Base-Backbone interact. energy: -0.422 local terms energy: -78.659648 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -23.809 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: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -198.725506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.725506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.725506 (E_RNA) where: Base-Base interactions energy: -127.469 where: short stacking energy: -46.175 Base-Backbone interact. energy: -1.066 local terms energy: -70.190700 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -11.157 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -172.428249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.428249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.428249 (E_RNA) where: Base-Base interactions energy: -99.130 where: short stacking energy: -56.123 Base-Backbone interact. energy: -0.018 local terms energy: -73.279749 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -193.576225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.576225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.576225 (E_RNA) where: Base-Base interactions energy: -120.543 where: short stacking energy: -61.074 Base-Backbone interact. energy: -0.795 local terms energy: -72.238938 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -4.698 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -134.700536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.700536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.700536 (E_RNA) where: Base-Base interactions energy: -78.383 where: short stacking energy: -26.434 Base-Backbone interact. energy: -0.205 local terms energy: -56.113034 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: 3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -98.926918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.926918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.926918 (E_RNA) where: Base-Base interactions energy: -43.321 where: short stacking energy: -32.762 Base-Backbone interact. energy: -0.728 local terms energy: -54.878802 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -10.599 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -6.051 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: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -100.841323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.841323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.841323 (E_RNA) where: Base-Base interactions energy: -51.095 where: short stacking energy: -27.874 Base-Backbone interact. energy: -0.567 local terms energy: -49.179265 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -3.900 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -80.177205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.177205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.177205 (E_RNA) where: Base-Base interactions energy: -22.722 where: short stacking energy: -21.466 Base-Backbone interact. energy: -0.090 local terms energy: -57.366057 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: 2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -80.561352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.561352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.561352 (E_RNA) where: Base-Base interactions energy: -32.133 where: short stacking energy: -23.220 Base-Backbone interact. energy: -0.160 local terms energy: -48.268853 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -271.184324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.184324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.184324 (E_RNA) where: Base-Base interactions energy: -178.675 where: short stacking energy: -75.855 Base-Backbone interact. energy: -0.075 local terms energy: -92.434213 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -12.410 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: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -253.740139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.740139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.740139 (E_RNA) where: Base-Base interactions energy: -174.477 where: short stacking energy: -56.848 Base-Backbone interact. energy: -1.167 local terms energy: -78.096153 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -211.550162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.550162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.550162 (E_RNA) where: Base-Base interactions energy: -130.492 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.138 local terms energy: -80.919289 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -17.746 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: 165 Temperature: 1.050000 Total energy: -186.069506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.069506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.069506 (E_RNA) where: Base-Base interactions energy: -108.496 where: short stacking energy: -53.692 Base-Backbone interact. energy: -0.052 local terms energy: -77.521766 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -176.152872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.152872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.152872 (E_RNA) where: Base-Base interactions energy: -97.762 where: short stacking energy: -54.131 Base-Backbone interact. energy: 1.162 local terms energy: -79.552503 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -10.970 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: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -109.013495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.013495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.013495 (E_RNA) where: Base-Base interactions energy: -51.717 where: short stacking energy: -37.999 Base-Backbone interact. energy: -0.005 local terms energy: -57.291758 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -91.145093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.145093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.145093 (E_RNA) where: Base-Base interactions energy: -32.779 where: short stacking energy: -28.549 Base-Backbone interact. energy: -0.226 local terms energy: -58.139959 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: 1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -91.412425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.412425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.412425 (E_RNA) where: Base-Base interactions energy: -32.446 where: short stacking energy: -16.072 Base-Backbone interact. energy: 1.590 local terms energy: -60.556038 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -94.371943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.371943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.371943 (E_RNA) where: Base-Base interactions energy: -40.914 where: short stacking energy: -28.779 Base-Backbone interact. energy: -0.208 local terms energy: -53.249216 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -77.523718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.523718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.523718 (E_RNA) where: Base-Base interactions energy: -25.605 where: short stacking energy: -19.693 Base-Backbone interact. energy: -1.157 local terms energy: -50.761791 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: 5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -264.851661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.851661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.851661 (E_RNA) where: Base-Base interactions energy: -191.156 where: short stacking energy: -58.803 Base-Backbone interact. energy: -0.666 local terms energy: -73.030019 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -268.414252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.414252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.414252 (E_RNA) where: Base-Base interactions energy: -177.055 where: short stacking energy: -77.984 Base-Backbone interact. energy: -0.018 local terms energy: -91.341433 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -195.331301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.331301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.331301 (E_RNA) where: Base-Base interactions energy: -119.109 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.733 local terms energy: -75.489815 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -16.025 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: 166 Temperature: 1.050000 Total energy: -184.522609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.522609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.522609 (E_RNA) where: Base-Base interactions energy: -112.137 where: short stacking energy: -61.273 Base-Backbone interact. energy: 1.176 local terms energy: -73.561160 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -10.947 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: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -178.355588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.355588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.355588 (E_RNA) where: Base-Base interactions energy: -109.080 where: short stacking energy: -44.104 Base-Backbone interact. energy: -0.006 local terms energy: -69.269541 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -114.890393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.890393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.890393 (E_RNA) where: Base-Base interactions energy: -57.822 where: short stacking energy: -36.257 Base-Backbone interact. energy: -0.095 local terms energy: -56.973120 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -106.889425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.889425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.889425 (E_RNA) where: Base-Base interactions energy: -38.504 where: short stacking energy: -38.504 Base-Backbone interact. energy: -0.112 local terms energy: -68.273349 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -89.013359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.013359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.013359 (E_RNA) where: Base-Base interactions energy: -35.091 where: short stacking energy: -35.091 Base-Backbone interact. energy: -0.297 local terms energy: -53.625387 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -4.759 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -80.361390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.361390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.361390 (E_RNA) where: Base-Base interactions energy: -19.340 where: short stacking energy: -19.340 Base-Backbone interact. energy: -0.228 local terms energy: -60.793744 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -9.292 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: 166 Temperature: 1.350000 Total energy: -80.887953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.887953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.887953 (E_RNA) where: Base-Base interactions energy: -22.342 where: short stacking energy: -22.234 Base-Backbone interact. energy: -0.017 local terms energy: -58.529423 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -269.961291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.961291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.961291 (E_RNA) where: Base-Base interactions energy: -188.217 where: short stacking energy: -65.275 Base-Backbone interact. energy: -1.382 local terms energy: -80.362749 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -5.642 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: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -257.312257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.312257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.312257 (E_RNA) where: Base-Base interactions energy: -180.158 where: short stacking energy: -75.217 Base-Backbone interact. energy: -0.002 local terms energy: -77.151967 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -192.806184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.806184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.806184 (E_RNA) where: Base-Base interactions energy: -113.263 where: short stacking energy: -51.799 Base-Backbone interact. energy: -0.086 local terms energy: -79.457322 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -17.517 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: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -192.167566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.167566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.167566 (E_RNA) where: Base-Base interactions energy: -126.737 where: short stacking energy: -52.826 Base-Backbone interact. energy: -1.390 local terms energy: -64.040383 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -179.203972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.203972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.203972 (E_RNA) where: Base-Base interactions energy: -107.283 where: short stacking energy: -54.482 Base-Backbone interact. energy: -0.102 local terms energy: -71.818743 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -103.251297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.251297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.251297 (E_RNA) where: Base-Base interactions energy: -39.630 where: short stacking energy: -32.549 Base-Backbone interact. energy: -0.557 local terms energy: -63.064163 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -110.509335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.509335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.509335 (E_RNA) where: Base-Base interactions energy: -44.343 where: short stacking energy: -44.343 Base-Backbone interact. energy: -0.097 local terms energy: -66.068807 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -88.893439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.893439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.893439 (E_RNA) where: Base-Base interactions energy: -25.668 where: short stacking energy: -24.980 Base-Backbone interact. energy: -0.701 local terms energy: -62.523901 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -6.741 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -81.234486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.234486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.234486 (E_RNA) where: Base-Base interactions energy: -26.587 where: short stacking energy: -26.500 Base-Backbone interact. energy: -0.180 local terms energy: -54.467891 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -9.691 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: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -90.768092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.768092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.768092 (E_RNA) where: Base-Base interactions energy: -39.423 where: short stacking energy: -39.350 Base-Backbone interact. energy: -0.137 local terms energy: -51.208348 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -10.061 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: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -264.694368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.694368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.694368 (E_RNA) where: Base-Base interactions energy: -180.881 where: short stacking energy: -74.389 Base-Backbone interact. energy: 0.082 local terms energy: -83.895804 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -259.947870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.947870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.947870 (E_RNA) where: Base-Base interactions energy: -180.558 where: short stacking energy: -64.179 Base-Backbone interact. energy: -1.633 local terms energy: -77.756409 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -7.734 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: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -194.657049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.657049 (E_RNA) where: Base-Base interactions energy: -117.568 where: short stacking energy: -61.656 Base-Backbone interact. energy: -0.049 local terms energy: -77.040121 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -17.019 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: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -173.285414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.285414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.285414 (E_RNA) where: Base-Base interactions energy: -96.857 where: short stacking energy: -44.988 Base-Backbone interact. energy: -1.245 local terms energy: -75.183682 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -13.029 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -194.439235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.439235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.439235 (E_RNA) where: Base-Base interactions energy: -114.783 where: short stacking energy: -58.624 Base-Backbone interact. energy: -0.137 local terms energy: -79.519018 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -105.202666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.202666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.202666 (E_RNA) where: Base-Base interactions energy: -46.247 where: short stacking energy: -42.588 Base-Backbone interact. energy: -0.137 local terms energy: -58.819313 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -97.168330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.168330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.168330 (E_RNA) where: Base-Base interactions energy: -43.644 where: short stacking energy: -26.111 Base-Backbone interact. energy: -0.182 local terms energy: -53.342335 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -1.271 tors. eta vs tors. theta energy: -2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -102.370471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.370471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.370471 (E_RNA) where: Base-Base interactions energy: -36.848 where: short stacking energy: -32.168 Base-Backbone interact. energy: -0.432 local terms energy: -65.090765 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -88.974600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.974600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.974600 (E_RNA) where: Base-Base interactions energy: -33.473 where: short stacking energy: -32.911 Base-Backbone interact. energy: -0.551 local terms energy: -54.950768 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -4.634 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -84.659649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.659649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.659649 (E_RNA) where: Base-Base interactions energy: -34.325 where: short stacking energy: -34.425 Base-Backbone interact. energy: -0.309 local terms energy: -50.024849 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -0.600 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: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -266.392961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.392961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.392961 (E_RNA) where: Base-Base interactions energy: -176.594 where: short stacking energy: -81.516 Base-Backbone interact. energy: -0.051 local terms energy: -89.748636 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -263.708212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.708212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.708212 (E_RNA) where: Base-Base interactions energy: -190.955 where: short stacking energy: -56.549 Base-Backbone interact. energy: 0.181 local terms energy: -72.934872 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -190.987883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.987883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.987883 (E_RNA) where: Base-Base interactions energy: -116.612 where: short stacking energy: -57.863 Base-Backbone interact. energy: -0.306 local terms energy: -74.069531 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -186.793392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.793392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.793392 (E_RNA) where: Base-Base interactions energy: -108.836 where: short stacking energy: -53.821 Base-Backbone interact. energy: -0.053 local terms energy: -77.904886 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -14.314 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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -198.918004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.918004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.918004 (E_RNA) where: Base-Base interactions energy: -120.493 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.018 local terms energy: -78.407248 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -108.141373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.141373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.141373 (E_RNA) where: Base-Base interactions energy: -40.931 where: short stacking energy: -29.505 Base-Backbone interact. energy: -0.097 local terms energy: -67.112788 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -102.027010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.027010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.027010 (E_RNA) where: Base-Base interactions energy: -41.444 where: short stacking energy: -41.444 Base-Backbone interact. energy: 0.943 local terms energy: -61.526175 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -8.260 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: 169 Temperature: 1.250000 Total energy: -90.105658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.105658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.105658 (E_RNA) where: Base-Base interactions energy: -35.257 where: short stacking energy: -30.306 Base-Backbone interact. energy: -0.107 local terms energy: -54.741837 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -14.201 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: 169 Temperature: 1.300000 Total energy: -87.156897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.156897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.156897 (E_RNA) where: Base-Base interactions energy: -34.189 where: short stacking energy: -22.572 Base-Backbone interact. energy: 0.060 local terms energy: -53.027566 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -84.474596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.474596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.474596 (E_RNA) where: Base-Base interactions energy: -35.442 where: short stacking energy: -28.931 Base-Backbone interact. energy: -0.256 local terms energy: -48.776292 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -4.585 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: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -259.862429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.862429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.862429 (E_RNA) where: Base-Base interactions energy: -182.908 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.355 local terms energy: -76.600315 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -257.763931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.763931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.763931 (E_RNA) where: Base-Base interactions energy: -174.211 where: short stacking energy: -69.239 Base-Backbone interact. energy: -0.001 local terms energy: -83.552513 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -196.582136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.582136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.582136 (E_RNA) where: Base-Base interactions energy: -126.593 where: short stacking energy: -55.409 Base-Backbone interact. energy: -0.760 local terms energy: -69.228985 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -8.829 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: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -196.438880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.438880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.438880 (E_RNA) where: Base-Base interactions energy: -127.743 where: short stacking energy: -56.484 Base-Backbone interact. energy: -0.471 local terms energy: -68.224857 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -7.895 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -178.444780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.444780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.444780 (E_RNA) where: Base-Base interactions energy: -108.330 where: short stacking energy: -51.398 Base-Backbone interact. energy: -0.017 local terms energy: -70.098173 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -157.654921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.654921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.654921 (E_RNA) where: Base-Base interactions energy: -87.889 where: short stacking energy: -48.657 Base-Backbone interact. energy: -0.248 local terms energy: -69.518359 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -97.982614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.982614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.982614 (E_RNA) where: Base-Base interactions energy: -44.559 where: short stacking energy: -35.857 Base-Backbone interact. energy: 2.053 local terms energy: -55.476355 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -2.831 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: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -102.629824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.629824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.629824 (E_RNA) where: Base-Base interactions energy: -47.697 where: short stacking energy: -43.417 Base-Backbone interact. energy: -1.349 local terms energy: -53.583846 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -4.078 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: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -92.369446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.369446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.369446 (E_RNA) where: Base-Base interactions energy: -34.119 where: short stacking energy: -31.703 Base-Backbone interact. energy: -0.247 local terms energy: -58.003974 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -82.291448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.291448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.291448 (E_RNA) where: Base-Base interactions energy: -23.407 where: short stacking energy: -13.807 Base-Backbone interact. energy: -1.199 local terms energy: -57.684781 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -5.663 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: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -268.483340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.483340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.483340 (E_RNA) where: Base-Base interactions energy: -188.902 where: short stacking energy: -67.551 Base-Backbone interact. energy: -1.055 local terms energy: -78.526442 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -264.152970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.152970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.152970 (E_RNA) where: Base-Base interactions energy: -172.794 where: short stacking energy: -75.724 Base-Backbone interact. energy: -0.005 local terms energy: -91.354318 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -23.619 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: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -197.909762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.909762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.909762 (E_RNA) where: Base-Base interactions energy: -121.895 where: short stacking energy: -62.543 Base-Backbone interact. energy: -0.735 local terms energy: -75.279746 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -173.025897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.025897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.025897 (E_RNA) where: Base-Base interactions energy: -99.725 where: short stacking energy: -55.741 Base-Backbone interact. energy: -0.334 local terms energy: -72.967611 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -16.458 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: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -187.251054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.251054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.251054 (E_RNA) where: Base-Base interactions energy: -107.490 where: short stacking energy: -59.871 Base-Backbone interact. energy: -0.242 local terms energy: -79.519821 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -141.835829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.835829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.835829 (E_RNA) where: Base-Base interactions energy: -81.654 where: short stacking energy: -44.188 Base-Backbone interact. energy: -0.147 local terms energy: -60.034371 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -13.428 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -98.675645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.675645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.675645 (E_RNA) where: Base-Base interactions energy: -39.441 where: short stacking energy: -28.414 Base-Backbone interact. energy: 0.892 local terms energy: -60.126274 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -106.039112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.039112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.039112 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -31.305 Base-Backbone interact. energy: -0.348 local terms energy: -62.091710 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -83.359924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.359924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.359924 (E_RNA) where: Base-Base interactions energy: -32.481 where: short stacking energy: -18.837 Base-Backbone interact. energy: -0.261 local terms energy: -50.617768 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -4.769 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -85.872510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.872510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.872510 (E_RNA) where: Base-Base interactions energy: -26.152 where: short stacking energy: -26.152 Base-Backbone interact. energy: -0.475 local terms energy: -59.244805 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -5.104 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: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -266.056873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.056873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.056873 (E_RNA) where: Base-Base interactions energy: -175.700 where: short stacking energy: -81.110 Base-Backbone interact. energy: -0.164 local terms energy: -90.192839 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -259.843489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.843489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.843489 (E_RNA) where: Base-Base interactions energy: -185.304 where: short stacking energy: -64.028 Base-Backbone interact. energy: -0.250 local terms energy: -74.289133 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -174.455091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.455091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.455091 (E_RNA) where: Base-Base interactions energy: -101.635 where: short stacking energy: -48.383 Base-Backbone interact. energy: -0.013 local terms energy: -72.806973 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -10.581 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -185.475479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.475479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.475479 (E_RNA) where: Base-Base interactions energy: -111.377 where: short stacking energy: -63.410 Base-Backbone interact. energy: -0.039 local terms energy: -74.059592 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -175.345521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.345521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.345521 (E_RNA) where: Base-Base interactions energy: -99.223 where: short stacking energy: -49.235 Base-Backbone interact. energy: -0.491 local terms energy: -75.630805 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -12.688 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -140.341668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.341668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.341668 (E_RNA) where: Base-Base interactions energy: -84.281 where: short stacking energy: -45.383 Base-Backbone interact. energy: -0.118 local terms energy: -55.941973 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -9.679 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -7.656 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: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -110.926279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.926279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.926279 (E_RNA) where: Base-Base interactions energy: -57.295 where: short stacking energy: -26.986 Base-Backbone interact. energy: -0.629 local terms energy: -53.002633 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -1.481 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -96.497770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.497770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.497770 (E_RNA) where: Base-Base interactions energy: -40.072 where: short stacking energy: -40.272 Base-Backbone interact. energy: -0.234 local terms energy: -56.192254 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -4.096 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: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -88.812656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.812656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.812656 (E_RNA) where: Base-Base interactions energy: -38.177 where: short stacking energy: -31.033 Base-Backbone interact. energy: -0.434 local terms energy: -50.201853 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: 1.900 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: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -80.466170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.466170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.466170 (E_RNA) where: Base-Base interactions energy: -25.158 where: short stacking energy: -22.611 Base-Backbone interact. energy: -0.291 local terms energy: -55.016509 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -10.203 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -0.251 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: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -263.310834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.310834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.310834 (E_RNA) where: Base-Base interactions energy: -178.297 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.002 local terms energy: -85.012323 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -23.110 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: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -265.064938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.064938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.064938 (E_RNA) where: Base-Base interactions energy: -188.382 where: short stacking energy: -64.297 Base-Backbone interact. energy: 0.674 local terms energy: -77.357618 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -20.730 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: 173 Temperature: 1.000000 Total energy: -189.589736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.589736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.589736 (E_RNA) where: Base-Base interactions energy: -110.477 where: short stacking energy: -53.685 Base-Backbone interact. energy: -0.108 local terms energy: -79.004390 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -178.119523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.119523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.119523 (E_RNA) where: Base-Base interactions energy: -105.332 where: short stacking energy: -51.295 Base-Backbone interact. energy: -0.277 local terms energy: -72.510097 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -12.648 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -182.793141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.793141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.793141 (E_RNA) where: Base-Base interactions energy: -107.891 where: short stacking energy: -54.893 Base-Backbone interact. energy: -1.077 local terms energy: -73.824348 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -16.453 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -129.988051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.988051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.988051 (E_RNA) where: Base-Base interactions energy: -67.421 where: short stacking energy: -35.673 Base-Backbone interact. energy: -0.206 local terms energy: -62.361101 where: bonds (distance) C4'-P energy: -10.623 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -11.904 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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -105.041601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.041601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.041601 (E_RNA) where: Base-Base interactions energy: -46.510 where: short stacking energy: -18.968 Base-Backbone interact. energy: -0.189 local terms energy: -58.342855 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -93.976436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.976436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.976436 (E_RNA) where: Base-Base interactions energy: -42.537 where: short stacking energy: -26.753 Base-Backbone interact. energy: -0.175 local terms energy: -51.263748 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -97.619537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.619537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.619537 (E_RNA) where: Base-Base interactions energy: -39.861 where: short stacking energy: -39.861 Base-Backbone interact. energy: -0.137 local terms energy: -57.620995 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -9.874 flat angles P-C4'-P energy: -7.599 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: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -86.496747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.496747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.496747 (E_RNA) where: Base-Base interactions energy: -27.795 where: short stacking energy: -27.795 Base-Backbone interact. energy: -0.233 local terms energy: -58.468554 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -4.269 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: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -265.107851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.107851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.107851 (E_RNA) where: Base-Base interactions energy: -183.836 where: short stacking energy: -62.581 Base-Backbone interact. energy: -0.799 local terms energy: -80.472662 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -18.677 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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -269.716520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.716520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.716520 (E_RNA) where: Base-Base interactions energy: -180.098 where: short stacking energy: -78.499 Base-Backbone interact. energy: -0.001 local terms energy: -89.617486 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -24.239 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: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -182.054561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.054561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.054561 (E_RNA) where: Base-Base interactions energy: -111.110 where: short stacking energy: -56.699 Base-Backbone interact. energy: -0.303 local terms energy: -70.641271 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -8.646 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: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -184.476710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.476710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.476710 (E_RNA) where: Base-Base interactions energy: -106.166 where: short stacking energy: -61.232 Base-Backbone interact. energy: -1.659 local terms energy: -76.652221 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -183.324274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.324274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.324274 (E_RNA) where: Base-Base interactions energy: -113.918 where: short stacking energy: -59.852 Base-Backbone interact. energy: -0.086 local terms energy: -69.319867 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -15.010 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -108.783973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.783973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.783973 (E_RNA) where: Base-Base interactions energy: -46.557 where: short stacking energy: -36.378 Base-Backbone interact. energy: -0.209 local terms energy: -62.018362 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -98.846529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.846529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.846529 (E_RNA) where: Base-Base interactions energy: -35.429 where: short stacking energy: -25.186 Base-Backbone interact. energy: 0.022 local terms energy: -63.439925 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -2.311 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -100.484988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.484988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.484988 (E_RNA) where: Base-Base interactions energy: -33.521 where: short stacking energy: -33.521 Base-Backbone interact. energy: 0.288 local terms energy: -67.251328 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -7.799 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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -85.782080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.782080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.782080 (E_RNA) where: Base-Base interactions energy: -34.389 where: short stacking energy: -34.389 Base-Backbone interact. energy: 1.055 local terms energy: -52.448982 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -87.723805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.723805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.723805 (E_RNA) where: Base-Base interactions energy: -27.121 where: short stacking energy: -20.542 Base-Backbone interact. energy: -0.043 local terms energy: -60.560289 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -4.776 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: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -261.346141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.346141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.346141 (E_RNA) where: Base-Base interactions energy: -190.489 where: short stacking energy: -62.232 Base-Backbone interact. energy: -1.089 local terms energy: -69.768370 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -261.263627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.263627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.263627 (E_RNA) where: Base-Base interactions energy: -180.310 where: short stacking energy: -77.125 Base-Backbone interact. energy: -0.245 local terms energy: -80.708548 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -10.569 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -202.512257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.512257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.512257 (E_RNA) where: Base-Base interactions energy: -127.840 where: short stacking energy: -68.618 Base-Backbone interact. energy: -0.423 local terms energy: -74.248463 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -8.690 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: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -200.250472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.250472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.250472 (E_RNA) where: Base-Base interactions energy: -122.866 where: short stacking energy: -65.805 Base-Backbone interact. energy: -0.245 local terms energy: -77.140224 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -160.782894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.782894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.782894 (E_RNA) where: Base-Base interactions energy: -94.481 where: short stacking energy: -51.878 Base-Backbone interact. energy: -0.372 local terms energy: -65.929607 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -131.225449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.225449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.225449 (E_RNA) where: Base-Base interactions energy: -58.465 where: short stacking energy: -57.836 Base-Backbone interact. energy: 0.018 local terms energy: -72.779210 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -17.702 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: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -92.211410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.211410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.211410 (E_RNA) where: Base-Base interactions energy: -36.861 where: short stacking energy: -27.763 Base-Backbone interact. energy: -0.691 local terms energy: -54.658905 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -99.428770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.428770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.428770 (E_RNA) where: Base-Base interactions energy: -43.981 where: short stacking energy: -25.841 Base-Backbone interact. energy: -0.318 local terms energy: -55.130449 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -90.930109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.930109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.930109 (E_RNA) where: Base-Base interactions energy: -36.033 where: short stacking energy: -28.989 Base-Backbone interact. energy: 0.923 local terms energy: -55.819553 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -3.000 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: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -87.542637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.542637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.542637 (E_RNA) where: Base-Base interactions energy: -33.043 where: short stacking energy: -30.201 Base-Backbone interact. energy: -0.219 local terms energy: -54.280858 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -263.073026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.073026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.073026 (E_RNA) where: Base-Base interactions energy: -178.739 where: short stacking energy: -73.046 Base-Backbone interact. energy: -0.619 local terms energy: -83.715455 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -261.597800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.597800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.597800 (E_RNA) where: Base-Base interactions energy: -185.757 where: short stacking energy: -69.249 Base-Backbone interact. energy: -0.592 local terms energy: -75.248150 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -190.219074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.219074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.219074 (E_RNA) where: Base-Base interactions energy: -111.796 where: short stacking energy: -66.415 Base-Backbone interact. energy: -0.070 local terms energy: -78.352355 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -17.909 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: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -207.271006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.271006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.271006 (E_RNA) where: Base-Base interactions energy: -130.495 where: short stacking energy: -66.830 Base-Backbone interact. energy: -0.796 local terms energy: -75.979841 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -10.313 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: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -129.186584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.186584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.186584 (E_RNA) where: Base-Base interactions energy: -58.353 where: short stacking energy: -54.725 Base-Backbone interact. energy: -0.032 local terms energy: -70.801844 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -17.169 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -172.074831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.074831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.074831 (E_RNA) where: Base-Base interactions energy: -98.572 where: short stacking energy: -63.999 Base-Backbone interact. energy: -0.071 local terms energy: -73.432174 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -9.393 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -18.948 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: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -95.540815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.540815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.540815 (E_RNA) where: Base-Base interactions energy: -41.195 where: short stacking energy: -41.195 Base-Backbone interact. energy: -0.048 local terms energy: -54.297501 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -5.888 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: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -91.207342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.207342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.207342 (E_RNA) where: Base-Base interactions energy: -38.676 where: short stacking energy: -38.013 Base-Backbone interact. energy: 1.898 local terms energy: -54.428897 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -78.353026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.353026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.353026 (E_RNA) where: Base-Base interactions energy: -32.077 where: short stacking energy: -16.149 Base-Backbone interact. energy: -0.179 local terms energy: -46.097196 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -0.102 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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -82.344157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.344157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.344157 (E_RNA) where: Base-Base interactions energy: -27.997 where: short stacking energy: -20.370 Base-Backbone interact. energy: 0.166 local terms energy: -54.513045 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: 1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -267.566373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.566373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.566373 (E_RNA) where: Base-Base interactions energy: -186.023 where: short stacking energy: -73.484 Base-Backbone interact. energy: -0.004 local terms energy: -81.539306 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -265.574669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.574669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.574669 (E_RNA) where: Base-Base interactions energy: -176.458 where: short stacking energy: -78.839 Base-Backbone interact. energy: 0.274 local terms energy: -89.390600 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -178.799242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.799242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.799242 (E_RNA) where: Base-Base interactions energy: -104.690 where: short stacking energy: -59.388 Base-Backbone interact. energy: -0.738 local terms energy: -73.371850 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -191.922625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.922625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.922625 (E_RNA) where: Base-Base interactions energy: -116.181 where: short stacking energy: -56.424 Base-Backbone interact. energy: -0.022 local terms energy: -75.719995 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -16.147 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -104.744033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.744033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.744033 (E_RNA) where: Base-Base interactions energy: -43.904 where: short stacking energy: -33.810 Base-Backbone interact. energy: 1.921 local terms energy: -62.761027 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -5.547 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -167.179115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.179115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.179115 (E_RNA) where: Base-Base interactions energy: -86.517 where: short stacking energy: -43.725 Base-Backbone interact. energy: -0.069 local terms energy: -80.593507 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -13.045 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -98.379801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.379801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.379801 (E_RNA) where: Base-Base interactions energy: -43.838 where: short stacking energy: -29.046 Base-Backbone interact. energy: -0.324 local terms energy: -54.218088 where: bonds (distance) C4'-P energy: -9.629 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -10.070 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -98.007696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.007696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.007696 (E_RNA) where: Base-Base interactions energy: -33.550 where: short stacking energy: -33.550 Base-Backbone interact. energy: -0.405 local terms energy: -64.052562 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -82.121768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.121768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.121768 (E_RNA) where: Base-Base interactions energy: -26.430 where: short stacking energy: -24.283 Base-Backbone interact. energy: -0.226 local terms energy: -55.465542 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -89.972809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.972809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.972809 (E_RNA) where: Base-Base interactions energy: -36.727 where: short stacking energy: -29.365 Base-Backbone interact. energy: -0.195 local terms energy: -53.050418 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -265.395121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.395121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.395121 (E_RNA) where: Base-Base interactions energy: -175.998 where: short stacking energy: -82.065 Base-Backbone interact. energy: 0.909 local terms energy: -90.305703 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -10.238 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -253.786496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.786496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.786496 (E_RNA) where: Base-Base interactions energy: -177.931 where: short stacking energy: -71.634 Base-Backbone interact. energy: -0.293 local terms energy: -75.562481 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -186.998270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.998270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.998270 (E_RNA) where: Base-Base interactions energy: -112.395 where: short stacking energy: -57.237 Base-Backbone interact. energy: 0.865 local terms energy: -75.468442 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -182.677252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.677252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.677252 (E_RNA) where: Base-Base interactions energy: -99.995 where: short stacking energy: -57.593 Base-Backbone interact. energy: -0.589 local terms energy: -82.093060 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -14.409 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: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -196.167234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.167234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.167234 (E_RNA) where: Base-Base interactions energy: -121.299 where: short stacking energy: -66.892 Base-Backbone interact. energy: -0.638 local terms energy: -74.230872 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -112.038128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.038128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.038128 (E_RNA) where: Base-Base interactions energy: -44.997 where: short stacking energy: -44.997 Base-Backbone interact. energy: -0.076 local terms energy: -66.964797 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -10.442 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: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -92.637989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.637989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.637989 (E_RNA) where: Base-Base interactions energy: -36.658 where: short stacking energy: -31.797 Base-Backbone interact. energy: -0.163 local terms energy: -55.817672 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -12.800 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -94.395576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.395576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.395576 (E_RNA) where: Base-Base interactions energy: -41.724 where: short stacking energy: -40.439 Base-Backbone interact. energy: -0.043 local terms energy: -52.628785 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -8.289 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: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -95.436780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.436780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.436780 (E_RNA) where: Base-Base interactions energy: -37.133 where: short stacking energy: -27.692 Base-Backbone interact. energy: -0.363 local terms energy: -57.940763 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -74.908345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.908345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.908345 (E_RNA) where: Base-Base interactions energy: -25.043 where: short stacking energy: -24.993 Base-Backbone interact. energy: -0.096 local terms energy: -49.769018 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -0.290 tors. eta vs tors. theta energy: 0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -265.211570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.211570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.211570 (E_RNA) where: Base-Base interactions energy: -173.021 where: short stacking energy: -77.954 Base-Backbone interact. energy: -0.405 local terms energy: -91.785005 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -260.183655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.183655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.183655 (E_RNA) where: Base-Base interactions energy: -175.970 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.095 local terms energy: -84.119337 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -196.462041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.462041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.462041 (E_RNA) where: Base-Base interactions energy: -116.302 where: short stacking energy: -62.752 Base-Backbone interact. energy: -0.509 local terms energy: -79.650812 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -190.131949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.131949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.131949 (E_RNA) where: Base-Base interactions energy: -113.067 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.050 local terms energy: -77.014875 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -167.625781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.625781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.625781 (E_RNA) where: Base-Base interactions energy: -95.071 where: short stacking energy: -53.555 Base-Backbone interact. energy: -0.204 local terms energy: -72.351488 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -13.704 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: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -112.063919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.063919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.063919 (E_RNA) where: Base-Base interactions energy: -58.243 where: short stacking energy: -35.638 Base-Backbone interact. energy: -0.215 local terms energy: -53.606135 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -8.047 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -83.106494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.106494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.106494 (E_RNA) where: Base-Base interactions energy: -27.090 where: short stacking energy: -25.366 Base-Backbone interact. energy: -0.298 local terms energy: -55.719122 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: 1.456 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -93.293997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.293997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.293997 (E_RNA) where: Base-Base interactions energy: -38.351 where: short stacking energy: -34.195 Base-Backbone interact. energy: -0.067 local terms energy: -54.875643 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -1.898 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -83.207911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.207911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.207911 (E_RNA) where: Base-Base interactions energy: -26.149 where: short stacking energy: -26.149 Base-Backbone interact. energy: -0.008 local terms energy: -57.050993 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -104.244501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.244501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.244501 (E_RNA) where: Base-Base interactions energy: -50.042 where: short stacking energy: -33.277 Base-Backbone interact. energy: -1.188 local terms energy: -53.014874 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -268.548827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.548827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.548827 (E_RNA) where: Base-Base interactions energy: -182.626 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.327 local terms energy: -85.595853 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -10.042 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: 180 Temperature: 0.950000 Total energy: -244.993565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.993565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.993565 (E_RNA) where: Base-Base interactions energy: -169.467 where: short stacking energy: -73.781 Base-Backbone interact. energy: -0.101 local terms energy: -75.425500 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -201.182380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.182380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.182380 (E_RNA) where: Base-Base interactions energy: -118.930 where: short stacking energy: -59.347 Base-Backbone interact. energy: -0.696 local terms energy: -81.556751 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -18.380 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: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -188.286604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.286604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.286604 (E_RNA) where: Base-Base interactions energy: -112.434 where: short stacking energy: -57.082 Base-Backbone interact. energy: -0.437 local terms energy: -75.416344 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -150.728941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.728941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.728941 (E_RNA) where: Base-Base interactions energy: -78.193 where: short stacking energy: -46.992 Base-Backbone interact. energy: -1.198 local terms energy: -71.337453 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -97.154386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.154386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.154386 (E_RNA) where: Base-Base interactions energy: -36.271 where: short stacking energy: -30.568 Base-Backbone interact. energy: -0.299 local terms energy: -60.584804 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -6.002 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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -102.100179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.100179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.100179 (E_RNA) where: Base-Base interactions energy: -33.446 where: short stacking energy: -33.446 Base-Backbone interact. energy: 0.385 local terms energy: -69.039100 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -10.678 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: 180 Temperature: 1.250000 Total energy: -96.238287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.238287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.238287 (E_RNA) where: Base-Base interactions energy: -35.978 where: short stacking energy: -35.978 Base-Backbone interact. energy: -1.029 local terms energy: -59.231060 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -6.295 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: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -111.417687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.417687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.417687 (E_RNA) where: Base-Base interactions energy: -54.256 where: short stacking energy: -33.205 Base-Backbone interact. energy: 0.140 local terms energy: -57.301886 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -90.503713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.503713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.503713 (E_RNA) where: Base-Base interactions energy: -35.631 where: short stacking energy: -19.908 Base-Backbone interact. energy: -0.423 local terms energy: -54.450591 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -6.279 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: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -266.326812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.326812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.326812 (E_RNA) where: Base-Base interactions energy: -175.847 where: short stacking energy: -79.385 Base-Backbone interact. energy: -0.407 local terms energy: -90.072284 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -205.498226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.498226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.498226 (E_RNA) where: Base-Base interactions energy: -129.288 where: short stacking energy: -68.216 Base-Backbone interact. energy: -0.103 local terms energy: -76.107348 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -18.231 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -264.343798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.343798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.343798 (E_RNA) where: Base-Base interactions energy: -172.365 where: short stacking energy: -75.652 Base-Backbone interact. energy: 1.616 local terms energy: -93.595098 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -24.606 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: 181 Temperature: 1.050000 Total energy: -193.016539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.016539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.016539 (E_RNA) where: Base-Base interactions energy: -116.189 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.107 local terms energy: -76.720136 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -16.028 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: 181 Temperature: 1.100000 Total energy: -139.335392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.335392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.335392 (E_RNA) where: Base-Base interactions energy: -73.419 where: short stacking energy: -46.142 Base-Backbone interact. energy: -0.119 local terms energy: -65.796949 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -13.251 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: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -121.161344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.161344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.161344 (E_RNA) where: Base-Base interactions energy: -48.422 where: short stacking energy: -39.408 Base-Backbone interact. energy: -1.170 local terms energy: -71.569396 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -9.299 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -91.422333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.422333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.422333 (E_RNA) where: Base-Base interactions energy: -41.718 where: short stacking energy: -41.718 Base-Backbone interact. energy: -0.283 local terms energy: -49.422062 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -114.941255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.941255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.941255 (E_RNA) where: Base-Base interactions energy: -58.619 where: short stacking energy: -36.694 Base-Backbone interact. energy: -0.133 local terms energy: -56.189430 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -83.571900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.571900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.571900 (E_RNA) where: Base-Base interactions energy: -28.145 where: short stacking energy: -24.955 Base-Backbone interact. energy: 0.157 local terms energy: -55.583481 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: 4.352 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -73.231367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.231367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.231367 (E_RNA) where: Base-Base interactions energy: -29.985 where: short stacking energy: -25.280 Base-Backbone interact. energy: 1.761 local terms energy: -45.007417 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -10.121 flat angles P-C4'-P energy: -4.077 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -263.960617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.960617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.960617 (E_RNA) where: Base-Base interactions energy: -179.257 where: short stacking energy: -76.629 Base-Backbone interact. energy: -0.275 local terms energy: -84.428104 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -207.346697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.346697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.346697 (E_RNA) where: Base-Base interactions energy: -120.546 where: short stacking energy: -65.952 Base-Backbone interact. energy: -0.723 local terms energy: -86.078635 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -18.657 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -256.224406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.224406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.224406 (E_RNA) where: Base-Base interactions energy: -175.400 where: short stacking energy: -76.703 Base-Backbone interact. energy: -0.033 local terms energy: -80.791504 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -24.995 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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -184.743179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.743179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.743179 (E_RNA) where: Base-Base interactions energy: -108.119 where: short stacking energy: -51.818 Base-Backbone interact. energy: -0.362 local terms energy: -76.262772 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -11.585 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -143.607816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.607816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.607816 (E_RNA) where: Base-Base interactions energy: -81.451 where: short stacking energy: -33.887 Base-Backbone interact. energy: 1.158 local terms energy: -63.314821 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -11.592 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: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -101.717200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.717200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.717200 (E_RNA) where: Base-Base interactions energy: -33.031 where: short stacking energy: -33.031 Base-Backbone interact. energy: -0.136 local terms energy: -68.549825 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -8.238 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: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -90.957595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.957595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.957595 (E_RNA) where: Base-Base interactions energy: -29.585 where: short stacking energy: -29.585 Base-Backbone interact. energy: -0.268 local terms energy: -61.104635 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: 1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -92.319623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.319623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.319623 (E_RNA) where: Base-Base interactions energy: -30.993 where: short stacking energy: -29.953 Base-Backbone interact. energy: -0.187 local terms energy: -61.139337 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -8.370 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -88.551096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.551096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.551096 (E_RNA) where: Base-Base interactions energy: -39.670 where: short stacking energy: -23.507 Base-Backbone interact. energy: 1.410 local terms energy: -50.290433 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -2.822 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: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -77.513287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.513287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.513287 (E_RNA) where: Base-Base interactions energy: -19.088 where: short stacking energy: -18.059 Base-Backbone interact. energy: -0.447 local terms energy: -57.978709 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -266.184669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.184669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.184669 (E_RNA) where: Base-Base interactions energy: -180.041 where: short stacking energy: -75.786 Base-Backbone interact. energy: -0.136 local terms energy: -86.007375 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.733 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: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -262.433170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.433170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.433170 (E_RNA) where: Base-Base interactions energy: -171.636 where: short stacking energy: -74.481 Base-Backbone interact. energy: -0.028 local terms energy: -90.768832 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -25.200 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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -194.864151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.864151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.864151 (E_RNA) where: Base-Base interactions energy: -117.136 where: short stacking energy: -64.420 Base-Backbone interact. energy: -0.249 local terms energy: -77.478983 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -15.616 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: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -185.954379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.954379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.954379 (E_RNA) where: Base-Base interactions energy: -110.651 where: short stacking energy: -50.689 Base-Backbone interact. energy: -0.183 local terms energy: -75.120487 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -15.950 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -115.515729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.515729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.515729 (E_RNA) where: Base-Base interactions energy: -59.330 where: short stacking energy: -26.576 Base-Backbone interact. energy: -0.930 local terms energy: -55.255646 where: bonds (distance) C4'-P energy: -6.783 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -112.936702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.936702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.936702 (E_RNA) where: Base-Base interactions energy: -46.249 where: short stacking energy: -35.993 Base-Backbone interact. energy: -0.778 local terms energy: -65.910150 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -97.856497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.856497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.856497 (E_RNA) where: Base-Base interactions energy: -44.972 where: short stacking energy: -33.693 Base-Backbone interact. energy: -0.338 local terms energy: -52.546155 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: 1.997 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: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -84.972850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.972850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.972850 (E_RNA) where: Base-Base interactions energy: -40.730 where: short stacking energy: -24.287 Base-Backbone interact. energy: -0.636 local terms energy: -43.606436 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -7.583 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -97.894521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.894521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.894521 (E_RNA) where: Base-Base interactions energy: -42.047 where: short stacking energy: -36.252 Base-Backbone interact. energy: 2.064 local terms energy: -57.911627 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -77.581388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.581388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.581388 (E_RNA) where: Base-Base interactions energy: -25.751 where: short stacking energy: -25.751 Base-Backbone interact. energy: -0.227 local terms energy: -51.603171 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -265.733232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.733232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.733232 (E_RNA) where: Base-Base interactions energy: -179.195 where: short stacking energy: -75.539 Base-Backbone interact. energy: -0.111 local terms energy: -86.427774 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -255.078402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.078402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.078402 (E_RNA) where: Base-Base interactions energy: -174.412 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.506 local terms energy: -80.160925 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -196.132297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.132297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.132297 (E_RNA) where: Base-Base interactions energy: -116.663 where: short stacking energy: -62.823 Base-Backbone interact. energy: -0.015 local terms energy: -79.454193 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -17.887 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: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -189.278001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.278001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.278001 (E_RNA) where: Base-Base interactions energy: -112.307 where: short stacking energy: -62.094 Base-Backbone interact. energy: -0.176 local terms energy: -76.795058 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -10.420 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: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -110.960225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.960225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.960225 (E_RNA) where: Base-Base interactions energy: -42.476 where: short stacking energy: -39.942 Base-Backbone interact. energy: -0.121 local terms energy: -68.363718 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -8.077 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -110.192717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.192717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.192717 (E_RNA) where: Base-Base interactions energy: -55.777 where: short stacking energy: -42.997 Base-Backbone interact. energy: -0.061 local terms energy: -54.354551 where: bonds (distance) C4'-P energy: -7.227 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -7.410 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: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -120.422841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.422841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.422841 (E_RNA) where: Base-Base interactions energy: -64.388 where: short stacking energy: -33.605 Base-Backbone interact. energy: -0.246 local terms energy: -55.789699 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -9.465 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -84.518261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.518261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.518261 (E_RNA) where: Base-Base interactions energy: -32.540 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.614 local terms energy: -51.364350 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: 3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -83.587886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.587886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.587886 (E_RNA) where: Base-Base interactions energy: -32.060 where: short stacking energy: -32.060 Base-Backbone interact. energy: -0.211 local terms energy: -51.316526 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -8.228 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -76.386794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.386794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.386794 (E_RNA) where: Base-Base interactions energy: -15.749 where: short stacking energy: -15.122 Base-Backbone interact. energy: -0.312 local terms energy: -60.325658 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -1.218 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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -266.968695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.968695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.968695 (E_RNA) where: Base-Base interactions energy: -176.656 where: short stacking energy: -74.386 Base-Backbone interact. energy: -0.392 local terms energy: -89.921186 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -262.424265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.424265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.424265 (E_RNA) where: Base-Base interactions energy: -182.950 where: short stacking energy: -79.949 Base-Backbone interact. energy: -0.063 local terms energy: -79.411779 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -6.076 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: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -191.184236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.184236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.184236 (E_RNA) where: Base-Base interactions energy: -116.329 where: short stacking energy: -53.551 Base-Backbone interact. energy: -0.004 local terms energy: -74.851882 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -196.197347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.197347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.197347 (E_RNA) where: Base-Base interactions energy: -125.697 where: short stacking energy: -61.860 Base-Backbone interact. energy: -0.358 local terms energy: -70.142542 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -14.639 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: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -108.193033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.193033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.193033 (E_RNA) where: Base-Base interactions energy: -30.968 where: short stacking energy: -30.968 Base-Backbone interact. energy: 0.252 local terms energy: -77.476378 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -10.752 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -99.294878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.294878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.294878 (E_RNA) where: Base-Base interactions energy: -38.337 where: short stacking energy: -38.034 Base-Backbone interact. energy: 2.249 local terms energy: -63.206183 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -119.495161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.495161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.495161 (E_RNA) where: Base-Base interactions energy: -54.267 where: short stacking energy: -44.225 Base-Backbone interact. energy: -0.082 local terms energy: -65.146218 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -104.691257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.691257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.691257 (E_RNA) where: Base-Base interactions energy: -39.271 where: short stacking energy: -23.880 Base-Backbone interact. energy: -0.013 local terms energy: -65.407810 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -85.939735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.939735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.939735 (E_RNA) where: Base-Base interactions energy: -32.242 where: short stacking energy: -19.962 Base-Backbone interact. energy: -0.757 local terms energy: -52.941281 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -77.599830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.599830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.599830 (E_RNA) where: Base-Base interactions energy: -21.648 where: short stacking energy: -21.648 Base-Backbone interact. energy: -0.885 local terms energy: -55.066561 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -11.139 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: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -269.356062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.356062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.356062 (E_RNA) where: Base-Base interactions energy: -183.020 where: short stacking energy: -74.896 Base-Backbone interact. energy: -0.006 local terms energy: -86.330636 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -26.381 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: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -265.744632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.744632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.744632 (E_RNA) where: Base-Base interactions energy: -177.424 where: short stacking energy: -73.162 Base-Backbone interact. energy: -0.596 local terms energy: -87.723763 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -203.509523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.509523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.509523 (E_RNA) where: Base-Base interactions energy: -126.303 where: short stacking energy: -54.831 Base-Backbone interact. energy: -0.214 local terms energy: -76.993088 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -12.565 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: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -179.849575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.849575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.849575 (E_RNA) where: Base-Base interactions energy: -109.514 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.451 local terms energy: -69.884470 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -12.118 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: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -107.108579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.108579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.108579 (E_RNA) where: Base-Base interactions energy: -46.974 where: short stacking energy: -41.363 Base-Backbone interact. energy: -0.281 local terms energy: -59.854264 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -106.223581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.223581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.223581 (E_RNA) where: Base-Base interactions energy: -42.161 where: short stacking energy: -42.161 Base-Backbone interact. energy: -0.006 local terms energy: -64.056662 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -8.096 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -104.030896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.030896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.030896 (E_RNA) where: Base-Base interactions energy: -42.687 where: short stacking energy: -36.261 Base-Backbone interact. energy: 0.025 local terms energy: -61.368456 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -4.085 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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -109.895530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.895530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.895530 (E_RNA) where: Base-Base interactions energy: -42.977 where: short stacking energy: -42.977 Base-Backbone interact. energy: -0.012 local terms energy: -66.906038 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -7.505 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -86.752339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.752339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.752339 (E_RNA) where: Base-Base interactions energy: -25.980 where: short stacking energy: -20.631 Base-Backbone interact. energy: -0.268 local terms energy: -60.504049 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -3.901 tors. eta vs tors. theta energy: -5.777 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: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -84.698410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.698410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.698410 (E_RNA) where: Base-Base interactions energy: -27.973 where: short stacking energy: -27.973 Base-Backbone interact. energy: -0.300 local terms energy: -56.426315 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -12.202 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: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -265.018109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.018109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.018109 (E_RNA) where: Base-Base interactions energy: -177.402 where: short stacking energy: -80.021 Base-Backbone interact. energy: -0.014 local terms energy: -87.601633 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -259.574497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.574497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.574497 (E_RNA) where: Base-Base interactions energy: -179.305 where: short stacking energy: -75.946 Base-Backbone interact. energy: -0.027 local terms energy: -80.242565 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -203.034421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.034421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.034421 (E_RNA) where: Base-Base interactions energy: -126.086 where: short stacking energy: -55.535 Base-Backbone interact. energy: -0.137 local terms energy: -76.811823 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -16.766 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: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -204.200977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.200977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.200977 (E_RNA) where: Base-Base interactions energy: -121.815 where: short stacking energy: -65.671 Base-Backbone interact. energy: -0.247 local terms energy: -82.138574 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -112.298505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.298505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.298505 (E_RNA) where: Base-Base interactions energy: -43.881 where: short stacking energy: -38.744 Base-Backbone interact. energy: -0.097 local terms energy: -68.320549 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -105.619180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.619180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.619180 (E_RNA) where: Base-Base interactions energy: -49.720 where: short stacking energy: -39.316 Base-Backbone interact. energy: -0.302 local terms energy: -55.597108 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -95.879905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.879905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.879905 (E_RNA) where: Base-Base interactions energy: -38.897 where: short stacking energy: -30.307 Base-Backbone interact. energy: -0.223 local terms energy: -56.760230 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -98.405880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.405880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.405880 (E_RNA) where: Base-Base interactions energy: -41.908 where: short stacking energy: -37.401 Base-Backbone interact. energy: -0.009 local terms energy: -56.489300 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -7.042 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: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -94.091937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.091937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.091937 (E_RNA) where: Base-Base interactions energy: -31.423 where: short stacking energy: -31.423 Base-Backbone interact. energy: -1.947 local terms energy: -60.722237 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -74.213499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.213499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.213499 (E_RNA) where: Base-Base interactions energy: -20.462 where: short stacking energy: -19.283 Base-Backbone interact. energy: 0.482 local terms energy: -54.233599 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -10.130 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -262.197353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.197353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.197353 (E_RNA) where: Base-Base interactions energy: -173.800 where: short stacking energy: -70.736 Base-Backbone interact. energy: -0.004 local terms energy: -88.392869 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -252.676853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.676853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.676853 (E_RNA) where: Base-Base interactions energy: -169.719 where: short stacking energy: -66.998 Base-Backbone interact. energy: -0.165 local terms energy: -82.792644 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -196.389019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.389019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.389019 (E_RNA) where: Base-Base interactions energy: -119.407 where: short stacking energy: -56.050 Base-Backbone interact. energy: -0.278 local terms energy: -76.704390 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -196.630506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.630506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.630506 (E_RNA) where: Base-Base interactions energy: -125.796 where: short stacking energy: -52.463 Base-Backbone interact. energy: 0.042 local terms energy: -70.876170 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -10.884 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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -114.457085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.457085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.457085 (E_RNA) where: Base-Base interactions energy: -53.519 where: short stacking energy: -42.471 Base-Backbone interact. energy: -0.042 local terms energy: -60.896169 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -10.444 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: 188 Temperature: 1.150000 Total energy: -97.802422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.802422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.802422 (E_RNA) where: Base-Base interactions energy: -41.983 where: short stacking energy: -28.010 Base-Backbone interact. energy: -0.452 local terms energy: -55.366728 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -130.155804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.155804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.155804 (E_RNA) where: Base-Base interactions energy: -71.374 where: short stacking energy: -35.501 Base-Backbone interact. energy: -0.535 local terms energy: -58.246555 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -84.307120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.307120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.307120 (E_RNA) where: Base-Base interactions energy: -33.937 where: short stacking energy: -33.937 Base-Backbone interact. energy: -0.034 local terms energy: -50.336840 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -2.332 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: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -90.672074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.672074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.672074 (E_RNA) where: Base-Base interactions energy: -44.105 where: short stacking energy: -34.331 Base-Backbone interact. energy: -0.017 local terms energy: -46.549238 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -6.873 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -81.354972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.354972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.354972 (E_RNA) where: Base-Base interactions energy: -33.849 where: short stacking energy: -16.222 Base-Backbone interact. energy: -0.436 local terms energy: -47.070055 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -6.542 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: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -264.797412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.797412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.797412 (E_RNA) where: Base-Base interactions energy: -182.093 where: short stacking energy: -80.213 Base-Backbone interact. energy: -0.043 local terms energy: -82.662032 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -8.788 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: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -257.550127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.550127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.550127 (E_RNA) where: Base-Base interactions energy: -173.142 where: short stacking energy: -77.291 Base-Backbone interact. energy: -0.260 local terms energy: -84.148781 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -202.376564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.376564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.376564 (E_RNA) where: Base-Base interactions energy: -119.681 where: short stacking energy: -59.321 Base-Backbone interact. energy: -0.056 local terms energy: -82.638695 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -196.515428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.515428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.515428 (E_RNA) where: Base-Base interactions energy: -123.458 where: short stacking energy: -56.868 Base-Backbone interact. energy: -0.432 local terms energy: -72.626125 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -10.709 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: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -112.816455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.816455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.816455 (E_RNA) where: Base-Base interactions energy: -48.287 where: short stacking energy: -32.623 Base-Backbone interact. energy: -0.248 local terms energy: -64.281280 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -5.010 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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -156.718687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.718687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.718687 (E_RNA) where: Base-Base interactions energy: -91.261 where: short stacking energy: -52.144 Base-Backbone interact. energy: -0.195 local terms energy: -65.262937 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -8.622 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -115.066790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.066790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.066790 (E_RNA) where: Base-Base interactions energy: -51.218 where: short stacking energy: -40.766 Base-Backbone interact. energy: 0.971 local terms energy: -64.819942 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -94.088508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.088508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.088508 (E_RNA) where: Base-Base interactions energy: -31.385 where: short stacking energy: -14.255 Base-Backbone interact. energy: -0.316 local terms energy: -62.386895 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -0.220 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: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -84.346640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.346640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.346640 (E_RNA) where: Base-Base interactions energy: -28.328 where: short stacking energy: -26.117 Base-Backbone interact. energy: -0.110 local terms energy: -55.908138 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -71.867906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.867906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.867906 (E_RNA) where: Base-Base interactions energy: -31.864 where: short stacking energy: -28.384 Base-Backbone interact. energy: 0.547 local terms energy: -40.551649 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: 0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -263.204639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.204639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.204639 (E_RNA) where: Base-Base interactions energy: -174.449 where: short stacking energy: -71.972 Base-Backbone interact. energy: -0.003 local terms energy: -88.752433 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -264.498310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.498310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.498310 (E_RNA) where: Base-Base interactions energy: -172.927 where: short stacking energy: -77.389 Base-Backbone interact. energy: 0.164 local terms energy: -91.735250 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -24.581 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: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -205.530006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.530006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.530006 (E_RNA) where: Base-Base interactions energy: -118.377 where: short stacking energy: -68.466 Base-Backbone interact. energy: -0.305 local terms energy: -86.848317 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -11.533 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: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -186.343921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.343921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.343921 (E_RNA) where: Base-Base interactions energy: -114.819 where: short stacking energy: -60.216 Base-Backbone interact. energy: -0.073 local terms energy: -71.451630 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -152.401535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.401535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.401535 (E_RNA) where: Base-Base interactions energy: -81.434 where: short stacking energy: -41.157 Base-Backbone interact. energy: -0.823 local terms energy: -70.144504 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -10.692 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -116.272895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.272895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.272895 (E_RNA) where: Base-Base interactions energy: -43.794 where: short stacking energy: -41.945 Base-Backbone interact. energy: -0.551 local terms energy: -71.927953 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -10.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -106.228676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.228676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.228676 (E_RNA) where: Base-Base interactions energy: -41.233 where: short stacking energy: -37.942 Base-Backbone interact. energy: -0.267 local terms energy: -64.728692 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -114.657372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.657372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.657372 (E_RNA) where: Base-Base interactions energy: -53.854 where: short stacking energy: -37.143 Base-Backbone interact. energy: -0.523 local terms energy: -60.280790 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -89.751720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.751720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.751720 (E_RNA) where: Base-Base interactions energy: -31.188 where: short stacking energy: -29.521 Base-Backbone interact. energy: -0.299 local terms energy: -58.264679 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -89.488915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.488915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.488915 (E_RNA) where: Base-Base interactions energy: -23.831 where: short stacking energy: -23.435 Base-Backbone interact. energy: -0.332 local terms energy: -65.325597 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -10.879 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: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -262.208997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.208997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.208997 (E_RNA) where: Base-Base interactions energy: -181.250 where: short stacking energy: -80.453 Base-Backbone interact. energy: 3.486 local terms energy: -84.444642 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -246.444200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.444200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.444200 (E_RNA) where: Base-Base interactions energy: -158.807 where: short stacking energy: -69.939 Base-Backbone interact. energy: -0.008 local terms energy: -87.628968 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -21.123 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -208.970357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.970357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.970357 (E_RNA) where: Base-Base interactions energy: -122.092 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.021 local terms energy: -86.856971 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -205.272732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.272732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.272732 (E_RNA) where: Base-Base interactions energy: -122.929 where: short stacking energy: -58.073 Base-Backbone interact. energy: -0.094 local terms energy: -82.249983 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -138.189976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.189976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.189976 (E_RNA) where: Base-Base interactions energy: -74.444 where: short stacking energy: -38.322 Base-Backbone interact. energy: -0.303 local terms energy: -63.443213 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -102.811768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.811768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.811768 (E_RNA) where: Base-Base interactions energy: -46.291 where: short stacking energy: -39.598 Base-Backbone interact. energy: -0.120 local terms energy: -56.400858 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -2.859 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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -87.188753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.188753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.188753 (E_RNA) where: Base-Base interactions energy: -32.459 where: short stacking energy: -25.932 Base-Backbone interact. energy: -0.276 local terms energy: -54.454195 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -97.444691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.444691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.444691 (E_RNA) where: Base-Base interactions energy: -37.080 where: short stacking energy: -36.025 Base-Backbone interact. energy: 0.164 local terms energy: -60.528520 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -2.523 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -90.956649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.956649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.956649 (E_RNA) where: Base-Base interactions energy: -38.517 where: short stacking energy: -34.519 Base-Backbone interact. energy: -1.582 local terms energy: -50.858234 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -78.527033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.527033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.527033 (E_RNA) where: Base-Base interactions energy: -31.593 where: short stacking energy: -30.087 Base-Backbone interact. energy: -1.149 local terms energy: -45.785722 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: 1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -263.957444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.957444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.957444 (E_RNA) where: Base-Base interactions energy: -173.420 where: short stacking energy: -77.358 Base-Backbone interact. energy: -0.404 local terms energy: -90.132935 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -256.961060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.961060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.961060 (E_RNA) where: Base-Base interactions energy: -168.065 where: short stacking energy: -75.372 Base-Backbone interact. energy: -0.006 local terms energy: -88.889954 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -27.885 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: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -194.221531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.221531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.221531 (E_RNA) where: Base-Base interactions energy: -113.103 where: short stacking energy: -55.055 Base-Backbone interact. energy: -0.839 local terms energy: -80.279488 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -190.312639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.312639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.312639 (E_RNA) where: Base-Base interactions energy: -114.414 where: short stacking energy: -56.018 Base-Backbone interact. energy: -0.682 local terms energy: -75.215813 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -159.305057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.305057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.305057 (E_RNA) where: Base-Base interactions energy: -91.805 where: short stacking energy: -47.345 Base-Backbone interact. energy: -0.523 local terms energy: -66.977800 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -99.697534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.697534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.697534 (E_RNA) where: Base-Base interactions energy: -36.456 where: short stacking energy: -36.456 Base-Backbone interact. energy: -0.322 local terms energy: -62.919088 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -90.358254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.358254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.358254 (E_RNA) where: Base-Base interactions energy: -32.467 where: short stacking energy: -26.459 Base-Backbone interact. energy: 0.669 local terms energy: -58.560607 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -118.794677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.794677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.794677 (E_RNA) where: Base-Base interactions energy: -55.605 where: short stacking energy: -38.471 Base-Backbone interact. energy: 0.922 local terms energy: -64.111984 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -93.218656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.218656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.218656 (E_RNA) where: Base-Base interactions energy: -35.613 where: short stacking energy: -35.613 Base-Backbone interact. energy: -0.072 local terms energy: -57.533460 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -11.409 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -89.550890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.550890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.550890 (E_RNA) where: Base-Base interactions energy: -36.746 where: short stacking energy: -35.398 Base-Backbone interact. energy: 1.944 local terms energy: -54.748295 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -257.229969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.229969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.229969 (E_RNA) where: Base-Base interactions energy: -159.043 where: short stacking energy: -73.767 Base-Backbone interact. energy: -0.787 local terms energy: -97.400045 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -24.854 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -261.916722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.916722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.916722 (E_RNA) where: Base-Base interactions energy: -170.157 where: short stacking energy: -81.472 Base-Backbone interact. energy: -0.001 local terms energy: -91.759425 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -194.198418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.198418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.198418 (E_RNA) where: Base-Base interactions energy: -117.695 where: short stacking energy: -62.468 Base-Backbone interact. energy: -0.194 local terms energy: -76.310219 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -13.144 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -167.071747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.071747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.071747 (E_RNA) where: Base-Base interactions energy: -100.441 where: short stacking energy: -49.217 Base-Backbone interact. energy: -0.033 local terms energy: -66.597633 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -14.957 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: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -170.508077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.508077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.508077 (E_RNA) where: Base-Base interactions energy: -98.049 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.263 local terms energy: -72.195925 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -11.705 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -103.317260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.317260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.317260 (E_RNA) where: Base-Base interactions energy: -40.419 where: short stacking energy: -39.113 Base-Backbone interact. energy: -0.102 local terms energy: -62.796661 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -99.551138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.551138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.551138 (E_RNA) where: Base-Base interactions energy: -40.890 where: short stacking energy: -27.093 Base-Backbone interact. energy: 1.189 local terms energy: -59.850383 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -92.347136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.347136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.347136 (E_RNA) where: Base-Base interactions energy: -32.704 where: short stacking energy: -27.898 Base-Backbone interact. energy: -0.012 local terms energy: -59.631322 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -89.402053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.402053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.402053 (E_RNA) where: Base-Base interactions energy: -41.268 where: short stacking energy: -28.244 Base-Backbone interact. energy: -0.253 local terms energy: -47.880249 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -9.698 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -80.110073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.110073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.110073 (E_RNA) where: Base-Base interactions energy: -27.333 where: short stacking energy: -23.519 Base-Backbone interact. energy: -0.176 local terms energy: -52.601529 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -261.364238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.364238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.364238 (E_RNA) where: Base-Base interactions energy: -168.693 where: short stacking energy: -74.990 Base-Backbone interact. energy: -0.029 local terms energy: -92.641830 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -250.165234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.165234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.165234 (E_RNA) where: Base-Base interactions energy: -165.226 where: short stacking energy: -69.251 Base-Backbone interact. energy: 1.008 local terms energy: -85.947207 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -178.006052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.006052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.006052 (E_RNA) where: Base-Base interactions energy: -98.310 where: short stacking energy: -50.327 Base-Backbone interact. energy: -1.633 local terms energy: -78.062888 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -12.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -186.389018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.389018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.389018 (E_RNA) where: Base-Base interactions energy: -111.602 where: short stacking energy: -61.964 Base-Backbone interact. energy: -0.382 local terms energy: -74.404917 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -14.847 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: 194 Temperature: 1.100000 Total energy: -154.402054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.402054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.402054 (E_RNA) where: Base-Base interactions energy: -86.719 where: short stacking energy: -45.675 Base-Backbone interact. energy: -0.936 local terms energy: -66.747507 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -121.577396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.577396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.577396 (E_RNA) where: Base-Base interactions energy: -63.840 where: short stacking energy: -44.164 Base-Backbone interact. energy: 1.737 local terms energy: -59.474339 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -99.152102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.152102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.152102 (E_RNA) where: Base-Base interactions energy: -43.935 where: short stacking energy: -31.480 Base-Backbone interact. energy: 0.627 local terms energy: -55.844046 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -3.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -82.708650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.708650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.708650 (E_RNA) where: Base-Base interactions energy: -33.602 where: short stacking energy: -26.218 Base-Backbone interact. energy: 0.641 local terms energy: -49.746754 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -6.514 flat angles P-C4'-P energy: -7.514 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: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -90.570047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.570047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.570047 (E_RNA) where: Base-Base interactions energy: -31.883 where: short stacking energy: -27.608 Base-Backbone interact. energy: -0.216 local terms energy: -58.471103 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -11.925 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: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -76.743554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.743554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.743554 (E_RNA) where: Base-Base interactions energy: -27.843 where: short stacking energy: -27.843 Base-Backbone interact. energy: -0.066 local terms energy: -48.834475 where: bonds (distance) C4'-P energy: -9.546 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -4.485 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -273.318242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.318242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.318242 (E_RNA) where: Base-Base interactions energy: -181.561 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.000 local terms energy: -91.756601 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -253.315593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.315593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.315593 (E_RNA) where: Base-Base interactions energy: -170.758 where: short stacking energy: -74.000 Base-Backbone interact. energy: -0.001 local terms energy: -82.557181 where: bonds (distance) C4'-P energy: -11.305 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -201.231902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.231902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.231902 (E_RNA) where: Base-Base interactions energy: -122.395 where: short stacking energy: -60.281 Base-Backbone interact. energy: -0.218 local terms energy: -78.619258 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -179.263890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.263890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.263890 (E_RNA) where: Base-Base interactions energy: -109.016 where: short stacking energy: -59.232 Base-Backbone interact. energy: -0.762 local terms energy: -69.485713 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -176.173548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.173548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.173548 (E_RNA) where: Base-Base interactions energy: -103.935 where: short stacking energy: -47.695 Base-Backbone interact. energy: -0.580 local terms energy: -71.658653 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.370 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: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -114.564687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.564687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.564687 (E_RNA) where: Base-Base interactions energy: -57.518 where: short stacking energy: -41.524 Base-Backbone interact. energy: -0.576 local terms energy: -56.470328 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -105.386224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.386224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.386224 (E_RNA) where: Base-Base interactions energy: -40.979 where: short stacking energy: -37.989 Base-Backbone interact. energy: -0.399 local terms energy: -64.007821 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -95.629863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.629863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.629863 (E_RNA) where: Base-Base interactions energy: -50.349 where: short stacking energy: -26.204 Base-Backbone interact. energy: -0.476 local terms energy: -44.804656 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -10.193 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -0.829 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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -93.029732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.029732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.029732 (E_RNA) where: Base-Base interactions energy: -35.824 where: short stacking energy: -29.123 Base-Backbone interact. energy: 1.340 local terms energy: -58.545549 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -91.246929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.246929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.246929 (E_RNA) where: Base-Base interactions energy: -41.508 where: short stacking energy: -32.818 Base-Backbone interact. energy: -0.194 local terms energy: -49.544721 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: 2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -261.301207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.301207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.301207 (E_RNA) where: Base-Base interactions energy: -174.375 where: short stacking energy: -76.841 Base-Backbone interact. energy: -0.240 local terms energy: -86.686308 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -258.606503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.606503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.606503 (E_RNA) where: Base-Base interactions energy: -175.756 where: short stacking energy: -76.161 Base-Backbone interact. energy: -0.006 local terms energy: -82.843952 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -195.390704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.390704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.390704 (E_RNA) where: Base-Base interactions energy: -112.122 where: short stacking energy: -66.914 Base-Backbone interact. energy: 0.063 local terms energy: -83.331929 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -22.592 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -186.924590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.924590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.924590 (E_RNA) where: Base-Base interactions energy: -114.811 where: short stacking energy: -61.519 Base-Backbone interact. energy: -0.067 local terms energy: -72.046749 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -15.123 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -105.041630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.041630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.041630 (E_RNA) where: Base-Base interactions energy: -42.881 where: short stacking energy: -31.430 Base-Backbone interact. energy: -0.598 local terms energy: -61.562686 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -170.788573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.788573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.788573 (E_RNA) where: Base-Base interactions energy: -101.253 where: short stacking energy: -47.051 Base-Backbone interact. energy: 0.241 local terms energy: -69.776813 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -10.557 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: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -97.161971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.161971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.161971 (E_RNA) where: Base-Base interactions energy: -30.150 where: short stacking energy: -30.150 Base-Backbone interact. energy: -0.428 local terms energy: -66.583669 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -3.107 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -85.732513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.732513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.732513 (E_RNA) where: Base-Base interactions energy: -28.555 where: short stacking energy: -28.555 Base-Backbone interact. energy: -0.153 local terms energy: -57.024860 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -9.044 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: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -85.854092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.854092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.854092 (E_RNA) where: Base-Base interactions energy: -34.078 where: short stacking energy: -34.078 Base-Backbone interact. energy: -0.158 local terms energy: -51.617945 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -1.209 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: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -80.561925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.561925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.561925 (E_RNA) where: Base-Base interactions energy: -29.064 where: short stacking energy: -25.431 Base-Backbone interact. energy: 0.497 local terms energy: -51.995434 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: 3.020 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -264.276947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.276947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.276947 (E_RNA) where: Base-Base interactions energy: -171.564 where: short stacking energy: -78.201 Base-Backbone interact. energy: -0.367 local terms energy: -92.346320 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -253.219252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.219252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.219252 (E_RNA) where: Base-Base interactions energy: -165.961 where: short stacking energy: -77.838 Base-Backbone interact. energy: -1.274 local terms energy: -85.984058 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -194.063801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.063801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.063801 (E_RNA) where: Base-Base interactions energy: -120.557 where: short stacking energy: -54.330 Base-Backbone interact. energy: -0.693 local terms energy: -72.813893 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -5.995 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -196.033540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.033540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.033540 (E_RNA) where: Base-Base interactions energy: -118.103 where: short stacking energy: -55.895 Base-Backbone interact. energy: -0.412 local terms energy: -77.518914 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -106.372381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.372381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.372381 (E_RNA) where: Base-Base interactions energy: -41.892 where: short stacking energy: -34.223 Base-Backbone interact. energy: -0.055 local terms energy: -64.424934 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -97.821031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.821031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.821031 (E_RNA) where: Base-Base interactions energy: -30.241 where: short stacking energy: -25.548 Base-Backbone interact. energy: -0.913 local terms energy: -66.666979 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -8.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -173.245661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.245661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.245661 (E_RNA) where: Base-Base interactions energy: -108.224 where: short stacking energy: -51.145 Base-Backbone interact. energy: -0.064 local terms energy: -64.958199 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -92.684948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.684948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.684948 (E_RNA) where: Base-Base interactions energy: -38.876 where: short stacking energy: -27.272 Base-Backbone interact. energy: -0.378 local terms energy: -53.430529 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -8.489 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -81.081480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.081480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.081480 (E_RNA) where: Base-Base interactions energy: -25.327 where: short stacking energy: -22.502 Base-Backbone interact. energy: -0.227 local terms energy: -55.527551 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -83.468966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.468966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.468966 (E_RNA) where: Base-Base interactions energy: -38.548 where: short stacking energy: -12.760 Base-Backbone interact. energy: -1.008 local terms energy: -43.913397 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: 5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -259.810341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.810341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.810341 (E_RNA) where: Base-Base interactions energy: -168.476 where: short stacking energy: -76.138 Base-Backbone interact. energy: -0.005 local terms energy: -91.330097 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -26.210 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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -262.433412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.433412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.433412 (E_RNA) where: Base-Base interactions energy: -172.346 where: short stacking energy: -79.171 Base-Backbone interact. energy: -0.805 local terms energy: -89.282468 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -202.544745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.544745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.544745 (E_RNA) where: Base-Base interactions energy: -121.946 where: short stacking energy: -65.951 Base-Backbone interact. energy: -0.405 local terms energy: -80.193964 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -15.043 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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -191.376080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.376080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.376080 (E_RNA) where: Base-Base interactions energy: -117.688 where: short stacking energy: -58.541 Base-Backbone interact. energy: -0.076 local terms energy: -73.612335 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -112.869509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.869509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.869509 (E_RNA) where: Base-Base interactions energy: -43.812 where: short stacking energy: -43.812 Base-Backbone interact. energy: -0.954 local terms energy: -68.103871 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -113.881044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.881044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.881044 (E_RNA) where: Base-Base interactions energy: -53.982 where: short stacking energy: -45.949 Base-Backbone interact. energy: -0.948 local terms energy: -58.950848 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -11.308 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -92.157742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.157742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.157742 (E_RNA) where: Base-Base interactions energy: -36.774 where: short stacking energy: -36.774 Base-Backbone interact. energy: -0.120 local terms energy: -55.264336 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -4.811 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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -151.433375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.433375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.433375 (E_RNA) where: Base-Base interactions energy: -81.808 where: short stacking energy: -40.444 Base-Backbone interact. energy: -0.673 local terms energy: -68.951867 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -6.509 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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -83.968071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.968071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.968071 (E_RNA) where: Base-Base interactions energy: -26.992 where: short stacking energy: -26.737 Base-Backbone interact. energy: -1.059 local terms energy: -55.917302 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -9.097 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -85.233599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.233599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.233599 (E_RNA) where: Base-Base interactions energy: -32.161 where: short stacking energy: -23.367 Base-Backbone interact. energy: -0.159 local terms energy: -52.913413 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -9.705 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -3.759 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: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -256.308894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.308894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.308894 (E_RNA) where: Base-Base interactions energy: -167.948 where: short stacking energy: -73.718 Base-Backbone interact. energy: 0.087 local terms energy: -88.448469 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -14.334 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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -259.976902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.976902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.976902 (E_RNA) where: Base-Base interactions energy: -173.029 where: short stacking energy: -68.135 Base-Backbone interact. energy: -0.561 local terms energy: -86.386633 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -25.365 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -183.932412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.932412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.932412 (E_RNA) where: Base-Base interactions energy: -110.414 where: short stacking energy: -51.848 Base-Backbone interact. energy: -0.285 local terms energy: -73.233158 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -201.075651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.075651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.075651 (E_RNA) where: Base-Base interactions energy: -116.593 where: short stacking energy: -60.788 Base-Backbone interact. energy: -0.058 local terms energy: -84.424047 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -114.460346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.460346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.460346 (E_RNA) where: Base-Base interactions energy: -47.851 where: short stacking energy: -38.574 Base-Backbone interact. energy: -0.302 local terms energy: -66.307079 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -8.509 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -107.906162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.906162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.906162 (E_RNA) where: Base-Base interactions energy: -49.308 where: short stacking energy: -42.782 Base-Backbone interact. energy: -0.185 local terms energy: -58.413623 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -3.928 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: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -104.299674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.299674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.299674 (E_RNA) where: Base-Base interactions energy: -43.049 where: short stacking energy: -33.889 Base-Backbone interact. energy: -0.292 local terms energy: -60.958604 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -97.460607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.460607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.460607 (E_RNA) where: Base-Base interactions energy: -33.028 where: short stacking energy: -28.836 Base-Backbone interact. energy: -0.101 local terms energy: -64.331205 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -94.785267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.785267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.785267 (E_RNA) where: Base-Base interactions energy: -34.927 where: short stacking energy: -29.806 Base-Backbone interact. energy: -1.910 local terms energy: -57.948158 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -86.361735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.361735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.361735 (E_RNA) where: Base-Base interactions energy: -35.328 where: short stacking energy: -35.328 Base-Backbone interact. energy: -0.127 local terms energy: -50.906931 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -5.825 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -266.003827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.003827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.003827 (E_RNA) where: Base-Base interactions energy: -176.120 where: short stacking energy: -75.935 Base-Backbone interact. energy: -0.286 local terms energy: -89.597998 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -267.423617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.423617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.423617 (E_RNA) where: Base-Base interactions energy: -169.722 where: short stacking energy: -78.477 Base-Backbone interact. energy: -0.012 local terms energy: -97.689657 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -26.543 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: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -209.267039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.267039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.267039 (E_RNA) where: Base-Base interactions energy: -128.240 where: short stacking energy: -50.619 Base-Backbone interact. energy: -0.193 local terms energy: -80.834071 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -199.951235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.951235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.951235 (E_RNA) where: Base-Base interactions energy: -132.883 where: short stacking energy: -56.397 Base-Backbone interact. energy: -0.986 local terms energy: -66.082979 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -10.796 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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -117.638408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.638408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.638408 (E_RNA) where: Base-Base interactions energy: -60.544 where: short stacking energy: -39.576 Base-Backbone interact. energy: -0.208 local terms energy: -56.886697 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -108.894964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.894964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.894964 (E_RNA) where: Base-Base interactions energy: -44.318 where: short stacking energy: -44.036 Base-Backbone interact. energy: -0.021 local terms energy: -64.555485 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -101.953322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.953322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.953322 (E_RNA) where: Base-Base interactions energy: -32.285 where: short stacking energy: -31.357 Base-Backbone interact. energy: -0.391 local terms energy: -69.277310 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -97.558230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.558230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.558230 (E_RNA) where: Base-Base interactions energy: -40.223 where: short stacking energy: -28.961 Base-Backbone interact. energy: -0.123 local terms energy: -57.212689 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -5.276 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: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -84.424518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.424518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.424518 (E_RNA) where: Base-Base interactions energy: -33.982 where: short stacking energy: -25.767 Base-Backbone interact. energy: -0.062 local terms energy: -50.380345 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -5.269 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: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -93.662662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.662662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.662662 (E_RNA) where: Base-Base interactions energy: -43.898 where: short stacking energy: -17.001 Base-Backbone interact. energy: -0.096 local terms energy: -49.668825 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -8.154 flat angles P-C4'-P energy: -8.826 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: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -263.156662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.156662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.156662 (E_RNA) where: Base-Base interactions energy: -177.825 where: short stacking energy: -80.433 Base-Backbone interact. energy: -0.064 local terms energy: -85.267844 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -25.761 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: 201 Temperature: 0.950000 Total energy: -255.363292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.363292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.363292 (E_RNA) where: Base-Base interactions energy: -173.234 where: short stacking energy: -74.237 Base-Backbone interact. energy: -0.018 local terms energy: -82.111130 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -191.767221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.767221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.767221 (E_RNA) where: Base-Base interactions energy: -117.008 where: short stacking energy: -56.469 Base-Backbone interact. energy: -0.651 local terms energy: -74.108427 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -15.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -196.235091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.235091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.235091 (E_RNA) where: Base-Base interactions energy: -115.373 where: short stacking energy: -46.844 Base-Backbone interact. energy: -0.492 local terms energy: -80.370566 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -13.267 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -120.426106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.426106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.426106 (E_RNA) where: Base-Base interactions energy: -58.111 where: short stacking energy: -34.214 Base-Backbone interact. energy: -1.921 local terms energy: -60.393520 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -5.828 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: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -110.441509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.441509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.441509 (E_RNA) where: Base-Base interactions energy: -39.364 where: short stacking energy: -37.140 Base-Backbone interact. energy: -0.287 local terms energy: -70.790685 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -90.217201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.217201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.217201 (E_RNA) where: Base-Base interactions energy: -33.576 where: short stacking energy: -23.747 Base-Backbone interact. energy: -0.173 local terms energy: -56.468099 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -100.516691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.516691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.516691 (E_RNA) where: Base-Base interactions energy: -43.990 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.111 local terms energy: -56.415385 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -10.287 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -8.379 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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -85.781262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.781262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.781262 (E_RNA) where: Base-Base interactions energy: -23.436 where: short stacking energy: -23.436 Base-Backbone interact. energy: -0.217 local terms energy: -62.128556 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -11.819 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -84.936928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.936928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.936928 (E_RNA) where: Base-Base interactions energy: -32.385 where: short stacking energy: -32.385 Base-Backbone interact. energy: -0.016 local terms energy: -52.535310 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -2.229 tors. eta vs tors. theta energy: -5.759 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -259.755017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.755017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.755017 (E_RNA) where: Base-Base interactions energy: -173.430 where: short stacking energy: -71.199 Base-Backbone interact. energy: 1.829 local terms energy: -88.153982 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -263.173244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.173244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.173244 (E_RNA) where: Base-Base interactions energy: -172.999 where: short stacking energy: -78.709 Base-Backbone interact. energy: -0.630 local terms energy: -89.543505 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -202.948383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.948383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.948383 (E_RNA) where: Base-Base interactions energy: -122.405 where: short stacking energy: -53.914 Base-Backbone interact. energy: -0.143 local terms energy: -80.400397 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -209.572967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.572967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.572967 (E_RNA) where: Base-Base interactions energy: -132.976 where: short stacking energy: -57.778 Base-Backbone interact. energy: -0.147 local terms energy: -76.450458 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -13.746 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: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -102.028967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.028967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.028967 (E_RNA) where: Base-Base interactions energy: -35.975 where: short stacking energy: -35.975 Base-Backbone interact. energy: 0.226 local terms energy: -66.280204 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -7.243 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -108.153413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.153413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.153413 (E_RNA) where: Base-Base interactions energy: -51.952 where: short stacking energy: -32.067 Base-Backbone interact. energy: 2.461 local terms energy: -58.661981 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -85.611798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.611798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.611798 (E_RNA) where: Base-Base interactions energy: -29.030 where: short stacking energy: -28.363 Base-Backbone interact. energy: -0.487 local terms energy: -56.094891 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -85.885902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.885902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.885902 (E_RNA) where: Base-Base interactions energy: -27.567 where: short stacking energy: -23.069 Base-Backbone interact. energy: -0.394 local terms energy: -57.925188 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -94.917725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.917725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.917725 (E_RNA) where: Base-Base interactions energy: -37.053 where: short stacking energy: -37.053 Base-Backbone interact. energy: -0.012 local terms energy: -57.852765 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -102.007740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.007740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.007740 (E_RNA) where: Base-Base interactions energy: -45.759 where: short stacking energy: -33.418 Base-Backbone interact. energy: 0.155 local terms energy: -56.403693 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -256.296407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.296407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.296407 (E_RNA) where: Base-Base interactions energy: -171.706 where: short stacking energy: -70.834 Base-Backbone interact. energy: -0.022 local terms energy: -84.569014 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -23.496 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: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -253.949918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.949918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.949918 (E_RNA) where: Base-Base interactions energy: -167.595 where: short stacking energy: -68.154 Base-Backbone interact. energy: -0.100 local terms energy: -86.254717 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -26.328 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -206.106218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.106218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.106218 (E_RNA) where: Base-Base interactions energy: -120.745 where: short stacking energy: -56.263 Base-Backbone interact. energy: -0.035 local terms energy: -85.326415 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -14.997 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: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -217.695835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.695835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.695835 (E_RNA) where: Base-Base interactions energy: -144.572 where: short stacking energy: -66.831 Base-Backbone interact. energy: 0.570 local terms energy: -73.694010 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -18.189 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -108.408205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.408205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.408205 (E_RNA) where: Base-Base interactions energy: -38.646 where: short stacking energy: -37.697 Base-Backbone interact. energy: -0.335 local terms energy: -69.427434 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -4.167 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: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -103.163681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.163681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.163681 (E_RNA) where: Base-Base interactions energy: -38.614 where: short stacking energy: -36.232 Base-Backbone interact. energy: -0.105 local terms energy: -64.445404 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -100.866297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.866297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.866297 (E_RNA) where: Base-Base interactions energy: -28.721 where: short stacking energy: -27.140 Base-Backbone interact. energy: 0.220 local terms energy: -72.365009 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -4.720 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: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -81.249313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.249313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.249313 (E_RNA) where: Base-Base interactions energy: -29.287 where: short stacking energy: -27.226 Base-Backbone interact. energy: -0.775 local terms energy: -51.187176 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -12.004 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: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -81.443494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.443494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.443494 (E_RNA) where: Base-Base interactions energy: -41.657 where: short stacking energy: -21.475 Base-Backbone interact. energy: 1.372 local terms energy: -41.158260 where: bonds (distance) C4'-P energy: -8.382 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -7.857 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -88.474685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.474685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.474685 (E_RNA) where: Base-Base interactions energy: -33.209 where: short stacking energy: -24.693 Base-Backbone interact. energy: -0.144 local terms energy: -55.121181 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -257.517732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.517732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.517732 (E_RNA) where: Base-Base interactions energy: -169.061 where: short stacking energy: -71.750 Base-Backbone interact. energy: -0.784 local terms energy: -87.672549 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -15.398 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: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -255.351954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.351954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.351954 (E_RNA) where: Base-Base interactions energy: -171.055 where: short stacking energy: -75.462 Base-Backbone interact. energy: 0.708 local terms energy: -85.005185 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -209.668714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.668714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.668714 (E_RNA) where: Base-Base interactions energy: -137.031 where: short stacking energy: -61.440 Base-Backbone interact. energy: 0.406 local terms energy: -73.043711 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -10.772 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -198.160666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.160666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.160666 (E_RNA) where: Base-Base interactions energy: -118.876 where: short stacking energy: -51.694 Base-Backbone interact. energy: -0.844 local terms energy: -78.440767 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -14.276 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: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -108.401112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.401112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.401112 (E_RNA) where: Base-Base interactions energy: -42.139 where: short stacking energy: -37.458 Base-Backbone interact. energy: -0.192 local terms energy: -66.070574 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -8.186 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -110.289858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.289858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.289858 (E_RNA) where: Base-Base interactions energy: -46.618 where: short stacking energy: -44.036 Base-Backbone interact. energy: -0.320 local terms energy: -63.351663 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -9.900 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: 204 Temperature: 1.200000 Total energy: -98.202448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.202448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.202448 (E_RNA) where: Base-Base interactions energy: -36.948 where: short stacking energy: -35.573 Base-Backbone interact. energy: -0.151 local terms energy: -61.103360 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -15.153 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: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -86.191131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.191131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.191131 (E_RNA) where: Base-Base interactions energy: -24.618 where: short stacking energy: -24.618 Base-Backbone interact. energy: -0.125 local terms energy: -61.447908 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -98.106780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.106780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.106780 (E_RNA) where: Base-Base interactions energy: -34.871 where: short stacking energy: -34.871 Base-Backbone interact. energy: -0.238 local terms energy: -62.997568 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -79.091662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.091662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.091662 (E_RNA) where: Base-Base interactions energy: -33.633 where: short stacking energy: -33.633 Base-Backbone interact. energy: -0.241 local terms energy: -45.217555 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -10.733 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -1.294 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: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -256.380776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.380776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.380776 (E_RNA) where: Base-Base interactions energy: -165.958 where: short stacking energy: -77.002 Base-Backbone interact. energy: -0.001 local terms energy: -90.422246 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -258.701227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.701227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.701227 (E_RNA) where: Base-Base interactions energy: -167.645 where: short stacking energy: -74.115 Base-Backbone interact. energy: -0.001 local terms energy: -91.055419 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -219.087432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.087432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.087432 (E_RNA) where: Base-Base interactions energy: -140.642 where: short stacking energy: -71.066 Base-Backbone interact. energy: -1.029 local terms energy: -77.417017 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -195.619326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.619326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.619326 (E_RNA) where: Base-Base interactions energy: -125.823 where: short stacking energy: -64.358 Base-Backbone interact. energy: -0.174 local terms energy: -69.622133 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -102.725191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.725191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.725191 (E_RNA) where: Base-Base interactions energy: -37.539 where: short stacking energy: -34.402 Base-Backbone interact. energy: -0.241 local terms energy: -64.944787 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -98.186466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.186466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.186466 (E_RNA) where: Base-Base interactions energy: -43.645 where: short stacking energy: -35.088 Base-Backbone interact. energy: -0.759 local terms energy: -53.782485 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -3.260 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -111.704001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.704001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.704001 (E_RNA) where: Base-Base interactions energy: -43.160 where: short stacking energy: -42.918 Base-Backbone interact. energy: 0.685 local terms energy: -69.228824 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -10.005 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -89.897517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.897517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.897517 (E_RNA) where: Base-Base interactions energy: -36.953 where: short stacking energy: -36.679 Base-Backbone interact. energy: -0.342 local terms energy: -52.602677 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -89.635989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.635989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.635989 (E_RNA) where: Base-Base interactions energy: -36.647 where: short stacking energy: -29.881 Base-Backbone interact. energy: -0.016 local terms energy: -52.972931 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -0.451 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -94.010893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.010893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.010893 (E_RNA) where: Base-Base interactions energy: -34.810 where: short stacking energy: -34.810 Base-Backbone interact. energy: -0.025 local terms energy: -59.175463 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -266.150623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.150623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.150623 (E_RNA) where: Base-Base interactions energy: -171.125 where: short stacking energy: -74.637 Base-Backbone interact. energy: -0.610 local terms energy: -94.415412 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -26.448 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: 206 Temperature: 0.950000 Total energy: -262.144181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.144181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.144181 (E_RNA) where: Base-Base interactions energy: -170.319 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.001 local terms energy: -91.824657 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -200.819367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.819367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.819367 (E_RNA) where: Base-Base interactions energy: -114.991 where: short stacking energy: -63.765 Base-Backbone interact. energy: -0.639 local terms energy: -85.189546 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -208.852655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.852655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.852655 (E_RNA) where: Base-Base interactions energy: -131.497 where: short stacking energy: -56.167 Base-Backbone interact. energy: -0.466 local terms energy: -76.889907 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -111.833882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.833882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.833882 (E_RNA) where: Base-Base interactions energy: -47.276 where: short stacking energy: -47.276 Base-Backbone interact. energy: -1.021 local terms energy: -63.537317 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -109.550657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.550657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.550657 (E_RNA) where: Base-Base interactions energy: -45.243 where: short stacking energy: -40.993 Base-Backbone interact. energy: -0.218 local terms energy: -64.089672 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -6.959 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: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -97.456401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.456401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.456401 (E_RNA) where: Base-Base interactions energy: -37.452 where: short stacking energy: -28.120 Base-Backbone interact. energy: 0.440 local terms energy: -60.444243 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -93.725488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.725488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.725488 (E_RNA) where: Base-Base interactions energy: -47.902 where: short stacking energy: -24.452 Base-Backbone interact. energy: -0.479 local terms energy: -45.344893 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -11.659 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: 2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -75.065507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.065507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.065507 (E_RNA) where: Base-Base interactions energy: -20.681 where: short stacking energy: -18.961 Base-Backbone interact. energy: 0.906 local terms energy: -55.290456 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: 1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -80.851260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.851260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.851260 (E_RNA) where: Base-Base interactions energy: -28.720 where: short stacking energy: -28.720 Base-Backbone interact. energy: -0.202 local terms energy: -51.930100 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -3.996 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: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -263.061699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.061699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.061699 (E_RNA) where: Base-Base interactions energy: -172.683 where: short stacking energy: -72.157 Base-Backbone interact. energy: -0.142 local terms energy: -90.237048 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -250.356283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.356283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.356283 (E_RNA) where: Base-Base interactions energy: -159.509 where: short stacking energy: -71.411 Base-Backbone interact. energy: -0.030 local terms energy: -90.817261 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -193.839653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.839653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.839653 (E_RNA) where: Base-Base interactions energy: -114.752 where: short stacking energy: -54.198 Base-Backbone interact. energy: -0.192 local terms energy: -78.895605 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -15.938 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -207.408599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.408599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.408599 (E_RNA) where: Base-Base interactions energy: -135.000 where: short stacking energy: -58.475 Base-Backbone interact. energy: -0.577 local terms energy: -71.831120 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -16.858 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -113.103084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.103084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.103084 (E_RNA) where: Base-Base interactions energy: -57.443 where: short stacking energy: -42.304 Base-Backbone interact. energy: -0.050 local terms energy: -55.609888 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -96.112074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.112074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.112074 (E_RNA) where: Base-Base interactions energy: -30.003 where: short stacking energy: -25.044 Base-Backbone interact. energy: -0.173 local terms energy: -65.935937 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -2.570 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: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -93.699126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.699126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.699126 (E_RNA) where: Base-Base interactions energy: -35.225 where: short stacking energy: -21.284 Base-Backbone interact. energy: -0.314 local terms energy: -58.160328 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -89.370869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.370869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.370869 (E_RNA) where: Base-Base interactions energy: -32.945 where: short stacking energy: -32.945 Base-Backbone interact. energy: 1.219 local terms energy: -57.644339 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -9.323 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -98.719835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.719835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.719835 (E_RNA) where: Base-Base interactions energy: -44.653 where: short stacking energy: -35.739 Base-Backbone interact. energy: -0.830 local terms energy: -53.236481 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -81.778696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.778696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.778696 (E_RNA) where: Base-Base interactions energy: -26.372 where: short stacking energy: -19.500 Base-Backbone interact. energy: -0.001 local terms energy: -55.406115 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -8.585 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -269.505495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.505495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.505495 (E_RNA) where: Base-Base interactions energy: -177.278 where: short stacking energy: -69.980 Base-Backbone interact. energy: -0.672 local terms energy: -91.555578 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -27.065 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: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -260.904241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.904241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.904241 (E_RNA) where: Base-Base interactions energy: -172.541 where: short stacking energy: -77.003 Base-Backbone interact. energy: -0.046 local terms energy: -88.316915 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -225.470676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.470676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.470676 (E_RNA) where: Base-Base interactions energy: -142.048 where: short stacking energy: -62.537 Base-Backbone interact. energy: -0.987 local terms energy: -82.435688 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -187.979900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.979900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.979900 (E_RNA) where: Base-Base interactions energy: -114.132 where: short stacking energy: -51.616 Base-Backbone interact. energy: -0.378 local terms energy: -73.469630 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -143.669127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.669127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.669127 (E_RNA) where: Base-Base interactions energy: -73.080 where: short stacking energy: -48.966 Base-Backbone interact. energy: -0.297 local terms energy: -70.292867 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -108.726083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.726083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.726083 (E_RNA) where: Base-Base interactions energy: -41.934 where: short stacking energy: -39.627 Base-Backbone interact. energy: -0.144 local terms energy: -66.647295 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -95.694435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.694435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.694435 (E_RNA) where: Base-Base interactions energy: -36.838 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.045 local terms energy: -58.811926 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -106.070461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.070461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.070461 (E_RNA) where: Base-Base interactions energy: -41.045 where: short stacking energy: -23.629 Base-Backbone interact. energy: -0.300 local terms energy: -64.725157 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -100.731875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.731875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.731875 (E_RNA) where: Base-Base interactions energy: -50.225 where: short stacking energy: -43.247 Base-Backbone interact. energy: 0.360 local terms energy: -50.867237 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -3.503 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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -82.580599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.580599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.580599 (E_RNA) where: Base-Base interactions energy: -36.519 where: short stacking energy: -25.323 Base-Backbone interact. energy: -0.159 local terms energy: -45.903409 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: 2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -266.181097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.181097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.181097 (E_RNA) where: Base-Base interactions energy: -173.899 where: short stacking energy: -76.982 Base-Backbone interact. energy: -0.375 local terms energy: -91.907711 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -263.369566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.369566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.369566 (E_RNA) where: Base-Base interactions energy: -177.803 where: short stacking energy: -73.144 Base-Backbone interact. energy: -0.085 local terms energy: -85.481191 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -233.278036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.278036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.278036 (E_RNA) where: Base-Base interactions energy: -149.009 where: short stacking energy: -59.813 Base-Backbone interact. energy: -0.429 local terms energy: -83.840064 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -20.212 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: 209 Temperature: 1.050000 Total energy: -172.918907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.918907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.918907 (E_RNA) where: Base-Base interactions energy: -97.420 where: short stacking energy: -59.000 Base-Backbone interact. energy: -0.040 local terms energy: -75.459252 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -170.990045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.990045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.990045 (E_RNA) where: Base-Base interactions energy: -104.483 where: short stacking energy: -43.263 Base-Backbone interact. energy: -0.073 local terms energy: -66.434622 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -12.246 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: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -114.474011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.474011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.474011 (E_RNA) where: Base-Base interactions energy: -52.759 where: short stacking energy: -32.251 Base-Backbone interact. energy: -0.150 local terms energy: -61.565527 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -98.333479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.333479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.333479 (E_RNA) where: Base-Base interactions energy: -37.392 where: short stacking energy: -34.916 Base-Backbone interact. energy: -0.065 local terms energy: -60.876942 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -7.279 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: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -87.452594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.452594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.452594 (E_RNA) where: Base-Base interactions energy: -27.370 where: short stacking energy: -25.059 Base-Backbone interact. energy: -0.265 local terms energy: -59.817573 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -8.326 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -107.989713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.989713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.989713 (E_RNA) where: Base-Base interactions energy: -39.041 where: short stacking energy: -39.041 Base-Backbone interact. energy: -0.048 local terms energy: -68.901108 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -78.962179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.962179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.962179 (E_RNA) where: Base-Base interactions energy: -25.311 where: short stacking energy: -19.814 Base-Backbone interact. energy: -0.349 local terms energy: -53.302482 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: 3.865 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: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -269.835239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.835239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.835239 (E_RNA) where: Base-Base interactions energy: -179.589 where: short stacking energy: -72.792 Base-Backbone interact. energy: -0.103 local terms energy: -90.143660 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -256.360846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.360846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.360846 (E_RNA) where: Base-Base interactions energy: -168.155 where: short stacking energy: -71.867 Base-Backbone interact. energy: 1.662 local terms energy: -89.868138 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -24.909 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: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -171.953066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.953066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.953066 (E_RNA) where: Base-Base interactions energy: -95.443 where: short stacking energy: -47.149 Base-Backbone interact. energy: 0.961 local terms energy: -77.470984 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -10.015 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: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -224.757311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.757311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.757311 (E_RNA) where: Base-Base interactions energy: -143.842 where: short stacking energy: -62.866 Base-Backbone interact. energy: -0.766 local terms energy: -80.150214 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -11.705 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: 210 Temperature: 1.100000 Total energy: -166.859827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.859827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.859827 (E_RNA) where: Base-Base interactions energy: -92.541 where: short stacking energy: -39.792 Base-Backbone interact. energy: -0.199 local terms energy: -74.119907 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -119.403434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.403434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.403434 (E_RNA) where: Base-Base interactions energy: -51.156 where: short stacking energy: -51.118 Base-Backbone interact. energy: 0.091 local terms energy: -68.338093 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -108.540571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.540571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.540571 (E_RNA) where: Base-Base interactions energy: -55.192 where: short stacking energy: -36.867 Base-Backbone interact. energy: -0.554 local terms energy: -52.793735 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: 1.163 tors. eta vs tors. theta energy: -3.230 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -102.057851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.057851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.057851 (E_RNA) where: Base-Base interactions energy: -42.908 where: short stacking energy: -29.367 Base-Backbone interact. energy: -0.197 local terms energy: -58.952398 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -82.806351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.806351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.806351 (E_RNA) where: Base-Base interactions energy: -28.265 where: short stacking energy: -22.271 Base-Backbone interact. energy: -0.125 local terms energy: -54.416922 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -83.348246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.348246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.348246 (E_RNA) where: Base-Base interactions energy: -30.806 where: short stacking energy: -30.668 Base-Backbone interact. energy: 1.418 local terms energy: -53.960071 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -269.704815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.704815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.704815 (E_RNA) where: Base-Base interactions energy: -180.463 where: short stacking energy: -82.036 Base-Backbone interact. energy: -0.179 local terms energy: -89.063167 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -250.394596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.394596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.394596 (E_RNA) where: Base-Base interactions energy: -165.683 where: short stacking energy: -72.299 Base-Backbone interact. energy: 0.381 local terms energy: -85.092931 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -174.478973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.478973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.478973 (E_RNA) where: Base-Base interactions energy: -97.279 where: short stacking energy: -56.553 Base-Backbone interact. energy: -0.054 local terms energy: -77.146293 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -212.610595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.610595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.610595 (E_RNA) where: Base-Base interactions energy: -141.877 where: short stacking energy: -59.058 Base-Backbone interact. energy: -0.903 local terms energy: -69.830825 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -176.796693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.796693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.796693 (E_RNA) where: Base-Base interactions energy: -110.104 where: short stacking energy: -55.567 Base-Backbone interact. energy: -0.754 local terms energy: -65.938050 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -7.343 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: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -107.283447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.283447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.283447 (E_RNA) where: Base-Base interactions energy: -40.696 where: short stacking energy: -40.696 Base-Backbone interact. energy: -0.203 local terms energy: -66.384293 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -6.392 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -103.067722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.067722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.067722 (E_RNA) where: Base-Base interactions energy: -41.406 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.133 local terms energy: -61.528796 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -7.777 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -96.774361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.774361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.774361 (E_RNA) where: Base-Base interactions energy: -31.615 where: short stacking energy: -27.659 Base-Backbone interact. energy: -0.203 local terms energy: -64.956449 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -6.068 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: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -89.045711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.045711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.045711 (E_RNA) where: Base-Base interactions energy: -32.955 where: short stacking energy: -32.688 Base-Backbone interact. energy: -0.079 local terms energy: -56.011120 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -73.531837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.531837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.531837 (E_RNA) where: Base-Base interactions energy: -22.129 where: short stacking energy: -22.129 Base-Backbone interact. energy: -0.390 local terms energy: -51.012043 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -8.961 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -1.833 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: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -258.888437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.888437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.888437 (E_RNA) where: Base-Base interactions energy: -172.270 where: short stacking energy: -80.022 Base-Backbone interact. energy: -0.641 local terms energy: -85.977366 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -252.856342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.856342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.856342 (E_RNA) where: Base-Base interactions energy: -168.662 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.100 local terms energy: -84.093543 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -9.658 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: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -204.674365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.674365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.674365 (E_RNA) where: Base-Base interactions energy: -132.739 where: short stacking energy: -54.462 Base-Backbone interact. energy: -0.725 local terms energy: -71.209712 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -13.649 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: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -180.175151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.175151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.175151 (E_RNA) where: Base-Base interactions energy: -114.448 where: short stacking energy: -58.899 Base-Backbone interact. energy: -0.122 local terms energy: -65.604580 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -158.436672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.436672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.436672 (E_RNA) where: Base-Base interactions energy: -89.002 where: short stacking energy: -48.422 Base-Backbone interact. energy: -1.601 local terms energy: -67.834101 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -10.004 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: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -104.369592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.369592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.369592 (E_RNA) where: Base-Base interactions energy: -44.484 where: short stacking energy: -43.935 Base-Backbone interact. energy: 0.314 local terms energy: -60.200049 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -105.156402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.156402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.156402 (E_RNA) where: Base-Base interactions energy: -39.771 where: short stacking energy: -36.017 Base-Backbone interact. energy: -0.348 local terms energy: -65.037825 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -107.029312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.029312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.029312 (E_RNA) where: Base-Base interactions energy: -53.541 where: short stacking energy: -29.586 Base-Backbone interact. energy: -0.295 local terms energy: -53.192842 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -2.147 tors. eta vs tors. theta energy: -5.812 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: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -81.774331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.774331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.774331 (E_RNA) where: Base-Base interactions energy: -26.372 where: short stacking energy: -26.372 Base-Backbone interact. energy: -0.061 local terms energy: -55.342013 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -2.092 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: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -75.037849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.037849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.037849 (E_RNA) where: Base-Base interactions energy: -20.466 where: short stacking energy: -19.836 Base-Backbone interact. energy: -0.132 local terms energy: -54.439211 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: 0.759 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: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -263.163847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.163847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.163847 (E_RNA) where: Base-Base interactions energy: -174.557 where: short stacking energy: -71.095 Base-Backbone interact. energy: -0.104 local terms energy: -88.503247 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -253.811557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.811557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.811557 (E_RNA) where: Base-Base interactions energy: -170.207 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.044 local terms energy: -83.560360 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -23.644 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: 213 Temperature: 1.000000 Total energy: -203.436506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.436506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.436506 (E_RNA) where: Base-Base interactions energy: -123.775 where: short stacking energy: -56.634 Base-Backbone interact. energy: -1.216 local terms energy: -78.445759 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -181.397469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.397469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.397469 (E_RNA) where: Base-Base interactions energy: -105.038 where: short stacking energy: -58.539 Base-Backbone interact. energy: -0.459 local terms energy: -75.900334 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -173.906718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.906718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.906718 (E_RNA) where: Base-Base interactions energy: -113.522 where: short stacking energy: -48.633 Base-Backbone interact. energy: -0.237 local terms energy: -60.147151 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -9.851 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -100.103330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.103330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.103330 (E_RNA) where: Base-Base interactions energy: -42.242 where: short stacking energy: -28.363 Base-Backbone interact. energy: -0.007 local terms energy: -57.854208 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -98.758884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.758884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.758884 (E_RNA) where: Base-Base interactions energy: -49.806 where: short stacking energy: -31.658 Base-Backbone interact. energy: 0.207 local terms energy: -49.159249 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -5.574 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: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -88.518505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.518505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.518505 (E_RNA) where: Base-Base interactions energy: -25.671 where: short stacking energy: -25.787 Base-Backbone interact. energy: -0.428 local terms energy: -62.419007 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -1.443 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: 213 Temperature: 1.300000 Total energy: -80.956654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.956654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.956654 (E_RNA) where: Base-Base interactions energy: -30.457 where: short stacking energy: -30.343 Base-Backbone interact. energy: -0.113 local terms energy: -50.387278 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: 0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -83.671473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.671473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.671473 (E_RNA) where: Base-Base interactions energy: -28.633 where: short stacking energy: -15.055 Base-Backbone interact. energy: -1.219 local terms energy: -53.819364 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: 2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -267.410055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.410055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.410055 (E_RNA) where: Base-Base interactions energy: -179.579 where: short stacking energy: -83.940 Base-Backbone interact. energy: -0.002 local terms energy: -87.829392 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -25.411 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: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -259.273140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.273140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.273140 (E_RNA) where: Base-Base interactions energy: -174.756 where: short stacking energy: -79.790 Base-Backbone interact. energy: -0.099 local terms energy: -84.418133 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -183.870614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.870614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.870614 (E_RNA) where: Base-Base interactions energy: -108.412 where: short stacking energy: -49.365 Base-Backbone interact. energy: 0.020 local terms energy: -75.479174 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -14.625 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -202.574452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.574452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.574452 (E_RNA) where: Base-Base interactions energy: -120.889 where: short stacking energy: -64.152 Base-Backbone interact. energy: -0.125 local terms energy: -81.559881 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -143.121446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.121446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.121446 (E_RNA) where: Base-Base interactions energy: -73.176 where: short stacking energy: -35.573 Base-Backbone interact. energy: -0.245 local terms energy: -69.700248 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -11.792 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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -112.304469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.304469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.304469 (E_RNA) where: Base-Base interactions energy: -37.479 where: short stacking energy: -37.394 Base-Backbone interact. energy: -0.281 local terms energy: -74.543618 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -14.628 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: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -99.759168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.759168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.759168 (E_RNA) where: Base-Base interactions energy: -39.381 where: short stacking energy: -37.617 Base-Backbone interact. energy: -0.034 local terms energy: -60.344415 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -95.175626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.175626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.175626 (E_RNA) where: Base-Base interactions energy: -42.092 where: short stacking energy: -26.153 Base-Backbone interact. energy: -0.122 local terms energy: -52.961720 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -93.506378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.506378 (E_RNA) where: Base-Base interactions energy: -40.061 where: short stacking energy: -29.318 Base-Backbone interact. energy: -0.100 local terms energy: -53.345819 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -78.193478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.193478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.193478 (E_RNA) where: Base-Base interactions energy: -14.849 where: short stacking energy: -14.849 Base-Backbone interact. energy: 0.176 local terms energy: -63.520536 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -8.846 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: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -270.385711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.385711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.385711 (E_RNA) where: Base-Base interactions energy: -180.420 where: short stacking energy: -78.331 Base-Backbone interact. energy: -0.062 local terms energy: -89.903629 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -15.427 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -258.225409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.225409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.225409 (E_RNA) where: Base-Base interactions energy: -174.699 where: short stacking energy: -71.137 Base-Backbone interact. energy: -0.037 local terms energy: -83.488703 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -189.554360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.554360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.554360 (E_RNA) where: Base-Base interactions energy: -118.155 where: short stacking energy: -60.306 Base-Backbone interact. energy: -0.871 local terms energy: -70.528504 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -16.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -194.093380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.093380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.093380 (E_RNA) where: Base-Base interactions energy: -117.894 where: short stacking energy: -64.764 Base-Backbone interact. energy: -0.034 local terms energy: -76.166191 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -13.218 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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -164.371454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.371454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.371454 (E_RNA) where: Base-Base interactions energy: -87.576 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.113 local terms energy: -76.682373 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -15.817 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: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -125.876175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.876175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.876175 (E_RNA) where: Base-Base interactions energy: -57.029 where: short stacking energy: -33.500 Base-Backbone interact. energy: -0.114 local terms energy: -68.733985 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -114.526522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.526522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.526522 (E_RNA) where: Base-Base interactions energy: -57.863 where: short stacking energy: -35.702 Base-Backbone interact. energy: -0.114 local terms energy: -56.549340 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -5.880 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -7.172 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -90.456966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.456966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.456966 (E_RNA) where: Base-Base interactions energy: -27.200 where: short stacking energy: -26.749 Base-Backbone interact. energy: -0.021 local terms energy: -63.235499 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -6.872 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: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -85.489816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.489816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.489816 (E_RNA) where: Base-Base interactions energy: -35.609 where: short stacking energy: -23.865 Base-Backbone interact. energy: -0.215 local terms energy: -49.666770 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -3.694 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: 215 Temperature: 1.350000 Total energy: -92.379817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.379817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.379817 (E_RNA) where: Base-Base interactions energy: -37.528 where: short stacking energy: -30.032 Base-Backbone interact. energy: -0.306 local terms energy: -54.545625 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -1.925 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: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -266.258817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.258817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.258817 (E_RNA) where: Base-Base interactions energy: -175.463 where: short stacking energy: -67.598 Base-Backbone interact. energy: -0.109 local terms energy: -90.686909 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -252.189398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.189398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.189398 (E_RNA) where: Base-Base interactions energy: -166.562 where: short stacking energy: -74.158 Base-Backbone interact. energy: 2.275 local terms energy: -87.902583 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -14.179 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: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -185.233357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.233357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.233357 (E_RNA) where: Base-Base interactions energy: -115.031 where: short stacking energy: -53.067 Base-Backbone interact. energy: 0.820 local terms energy: -71.022486 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -13.485 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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -196.730035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.730035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.730035 (E_RNA) where: Base-Base interactions energy: -116.029 where: short stacking energy: -65.876 Base-Backbone interact. energy: -0.093 local terms energy: -80.608502 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -143.882509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.882509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.882509 (E_RNA) where: Base-Base interactions energy: -77.133 where: short stacking energy: -44.855 Base-Backbone interact. energy: 0.053 local terms energy: -66.803116 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -8.267 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: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -109.553106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.553106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.553106 (E_RNA) where: Base-Base interactions energy: -51.540 where: short stacking energy: -37.569 Base-Backbone interact. energy: -0.248 local terms energy: -57.765559 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -2.124 tors. eta vs tors. theta energy: -9.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -100.600776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.600776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.600776 (E_RNA) where: Base-Base interactions energy: -50.218 where: short stacking energy: -25.582 Base-Backbone interact. energy: -0.690 local terms energy: -49.693308 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: 3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -99.384561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.384561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.384561 (E_RNA) where: Base-Base interactions energy: -36.675 where: short stacking energy: -36.675 Base-Backbone interact. energy: -0.069 local terms energy: -62.640851 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -13.077 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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -101.726884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.726884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.726884 (E_RNA) where: Base-Base interactions energy: -39.573 where: short stacking energy: -39.573 Base-Backbone interact. energy: 0.142 local terms energy: -62.295546 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -86.572603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.572603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.572603 (E_RNA) where: Base-Base interactions energy: -31.665 where: short stacking energy: -30.698 Base-Backbone interact. energy: -0.086 local terms energy: -54.820943 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -5.980 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -262.868032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.868032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.868032 (E_RNA) where: Base-Base interactions energy: -183.451 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.126 local terms energy: -79.290758 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -254.402625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.402625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.402625 (E_RNA) where: Base-Base interactions energy: -167.021 where: short stacking energy: -77.671 Base-Backbone interact. energy: -0.002 local terms energy: -87.380446 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -200.622778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.622778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.622778 (E_RNA) where: Base-Base interactions energy: -126.100 where: short stacking energy: -61.739 Base-Backbone interact. energy: -0.167 local terms energy: -74.355401 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -183.855889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.855889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.855889 (E_RNA) where: Base-Base interactions energy: -114.912 where: short stacking energy: -52.532 Base-Backbone interact. energy: -0.103 local terms energy: -68.841028 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -4.797 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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -181.441372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.441372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.441372 (E_RNA) where: Base-Base interactions energy: -106.278 where: short stacking energy: -63.185 Base-Backbone interact. energy: -0.414 local terms energy: -74.749408 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -110.256665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.256665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.256665 (E_RNA) where: Base-Base interactions energy: -55.531 where: short stacking energy: -32.102 Base-Backbone interact. energy: 0.446 local terms energy: -55.171352 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -89.433353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.433353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.433353 (E_RNA) where: Base-Base interactions energy: -18.784 where: short stacking energy: -15.630 Base-Backbone interact. energy: -0.300 local terms energy: -70.349770 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -103.107475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.107475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.107475 (E_RNA) where: Base-Base interactions energy: -34.215 where: short stacking energy: -27.749 Base-Backbone interact. energy: -0.222 local terms energy: -68.669890 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -90.438828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.438828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.438828 (E_RNA) where: Base-Base interactions energy: -31.753 where: short stacking energy: -23.902 Base-Backbone interact. energy: -0.187 local terms energy: -58.498526 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -8.407 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: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -85.130659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.130659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.130659 (E_RNA) where: Base-Base interactions energy: -41.799 where: short stacking energy: -26.621 Base-Backbone interact. energy: -0.096 local terms energy: -43.235264 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -266.619052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.619052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.619052 (E_RNA) where: Base-Base interactions energy: -178.493 where: short stacking energy: -72.482 Base-Backbone interact. energy: -0.013 local terms energy: -88.112573 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -248.608757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.608757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.608757 (E_RNA) where: Base-Base interactions energy: -167.726 where: short stacking energy: -74.938 Base-Backbone interact. energy: -0.074 local terms energy: -80.808952 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -196.213356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.213356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.213356 (E_RNA) where: Base-Base interactions energy: -115.179 where: short stacking energy: -70.436 Base-Backbone interact. energy: -0.209 local terms energy: -80.826190 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -194.491188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.491188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.491188 (E_RNA) where: Base-Base interactions energy: -110.311 where: short stacking energy: -61.569 Base-Backbone interact. energy: -0.305 local terms energy: -83.875527 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -16.784 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: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -175.794950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.794950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.794950 (E_RNA) where: Base-Base interactions energy: -112.416 where: short stacking energy: -65.274 Base-Backbone interact. energy: -0.552 local terms energy: -62.827507 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -3.604 tors. eta vs tors. theta energy: -16.412 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -128.997818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.997818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.997818 (E_RNA) where: Base-Base interactions energy: -73.480 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.061 local terms energy: -55.456690 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -10.400 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: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -93.113364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.113364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.113364 (E_RNA) where: Base-Base interactions energy: -35.870 where: short stacking energy: -26.621 Base-Backbone interact. energy: -0.045 local terms energy: -57.198607 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -3.025 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: 218 Temperature: 1.250000 Total energy: -83.732583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.732583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.732583 (E_RNA) where: Base-Base interactions energy: -32.957 where: short stacking energy: -28.919 Base-Backbone interact. energy: -1.450 local terms energy: -49.326206 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -2.760 tors. eta vs tors. theta energy: -0.896 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: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -84.035025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.035025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.035025 (E_RNA) where: Base-Base interactions energy: -27.112 where: short stacking energy: -25.702 Base-Backbone interact. energy: -0.289 local terms energy: -56.634354 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: 0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -79.299422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.299422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.299422 (E_RNA) where: Base-Base interactions energy: -28.537 where: short stacking energy: -23.022 Base-Backbone interact. energy: -1.162 local terms energy: -49.600298 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -7.316 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: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -267.893515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.893515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.893515 (E_RNA) where: Base-Base interactions energy: -183.268 where: short stacking energy: -75.383 Base-Backbone interact. energy: -0.435 local terms energy: -84.190151 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -12.433 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: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -250.296875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.296875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.296875 (E_RNA) where: Base-Base interactions energy: -166.651 where: short stacking energy: -68.851 Base-Backbone interact. energy: -0.115 local terms energy: -83.530815 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -23.389 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: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -197.654216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.654216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.654216 (E_RNA) where: Base-Base interactions energy: -120.463 where: short stacking energy: -59.552 Base-Backbone interact. energy: -0.570 local terms energy: -76.622051 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -181.599173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.599173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.599173 (E_RNA) where: Base-Base interactions energy: -114.399 where: short stacking energy: -58.075 Base-Backbone interact. energy: -0.089 local terms energy: -67.110700 where: bonds (distance) C4'-P energy: -10.510 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -7.316 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: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -159.243451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.243451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.243451 (E_RNA) where: Base-Base interactions energy: -84.871 where: short stacking energy: -47.844 Base-Backbone interact. energy: -0.023 local terms energy: -74.349437 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -92.519887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.519887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.519887 (E_RNA) where: Base-Base interactions energy: -32.996 where: short stacking energy: -32.996 Base-Backbone interact. energy: -0.107 local terms energy: -59.416295 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -95.371661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.371661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.371661 (E_RNA) where: Base-Base interactions energy: -32.969 where: short stacking energy: -31.086 Base-Backbone interact. energy: -0.331 local terms energy: -62.072034 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -94.254574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.254574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.254574 (E_RNA) where: Base-Base interactions energy: -42.045 where: short stacking energy: -32.757 Base-Backbone interact. energy: -0.188 local terms energy: -52.021456 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -6.677 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: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -92.492883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.492883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.492883 (E_RNA) where: Base-Base interactions energy: -43.174 where: short stacking energy: -43.174 Base-Backbone interact. energy: -0.008 local terms energy: -49.310690 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -9.299 flat angles P-C4'-P energy: -7.679 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: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -78.163222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.163222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.163222 (E_RNA) where: Base-Base interactions energy: -32.772 where: short stacking energy: -30.359 Base-Backbone interact. energy: -0.191 local terms energy: -45.200637 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -12.196 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -256.599106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.599106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.599106 (E_RNA) where: Base-Base interactions energy: -167.233 where: short stacking energy: -72.272 Base-Backbone interact. energy: -0.272 local terms energy: -89.094625 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -23.110 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: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -258.951576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.951576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.951576 (E_RNA) where: Base-Base interactions energy: -172.492 where: short stacking energy: -74.949 Base-Backbone interact. energy: -0.200 local terms energy: -86.259246 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -25.625 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: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -209.391593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.391593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.391593 (E_RNA) where: Base-Base interactions energy: -132.985 where: short stacking energy: -61.133 Base-Backbone interact. energy: -0.298 local terms energy: -76.108833 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -18.109 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: 220 Temperature: 1.050000 Total energy: -181.186102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.186102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.186102 (E_RNA) where: Base-Base interactions energy: -104.133 where: short stacking energy: -60.148 Base-Backbone interact. energy: 0.311 local terms energy: -77.363999 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -158.249840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.249840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.249840 (E_RNA) where: Base-Base interactions energy: -89.786 where: short stacking energy: -41.901 Base-Backbone interact. energy: -0.569 local terms energy: -67.895307 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -128.687274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.687274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.687274 (E_RNA) where: Base-Base interactions energy: -64.732 where: short stacking energy: -35.929 Base-Backbone interact. energy: -0.616 local terms energy: -63.338502 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -92.295226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.295226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.295226 (E_RNA) where: Base-Base interactions energy: -31.905 where: short stacking energy: -26.174 Base-Backbone interact. energy: -0.406 local terms energy: -59.984222 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -97.855750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.855750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.855750 (E_RNA) where: Base-Base interactions energy: -33.003 where: short stacking energy: -33.003 Base-Backbone interact. energy: -0.055 local terms energy: -64.797527 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -3.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -85.309122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.309122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.309122 (E_RNA) where: Base-Base interactions energy: -29.131 where: short stacking energy: -29.131 Base-Backbone interact. energy: -0.145 local terms energy: -56.033156 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -8.722 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: 220 Temperature: 1.350000 Total energy: -83.444165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.444165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.444165 (E_RNA) where: Base-Base interactions energy: -32.026 where: short stacking energy: -33.058 Base-Backbone interact. energy: -0.189 local terms energy: -51.229278 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -4.949 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -264.089848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.089848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.089848 (E_RNA) where: Base-Base interactions energy: -176.079 where: short stacking energy: -70.106 Base-Backbone interact. energy: -0.006 local terms energy: -88.004901 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -12.746 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: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -253.110109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.110109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.110109 (E_RNA) where: Base-Base interactions energy: -168.364 where: short stacking energy: -72.391 Base-Backbone interact. energy: -0.339 local terms energy: -84.406490 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -25.984 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -206.904213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.904213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.904213 (E_RNA) where: Base-Base interactions energy: -130.593 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.789 local terms energy: -75.522403 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -20.044 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: 221 Temperature: 1.050000 Total energy: -173.787424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.787424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.787424 (E_RNA) where: Base-Base interactions energy: -99.042 where: short stacking energy: -53.742 Base-Backbone interact. energy: -0.957 local terms energy: -73.788195 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -13.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -145.412484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.412484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.412484 (E_RNA) where: Base-Base interactions energy: -82.675 where: short stacking energy: -45.047 Base-Backbone interact. energy: -0.086 local terms energy: -62.651641 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -102.212156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.212156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.212156 (E_RNA) where: Base-Base interactions energy: -39.155 where: short stacking energy: -34.392 Base-Backbone interact. energy: -0.176 local terms energy: -62.881375 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -105.388496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.388496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.388496 (E_RNA) where: Base-Base interactions energy: -40.379 where: short stacking energy: -40.379 Base-Backbone interact. energy: -0.028 local terms energy: -64.981989 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -93.914399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.914399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.914399 (E_RNA) where: Base-Base interactions energy: -29.584 where: short stacking energy: -29.584 Base-Backbone interact. energy: -0.131 local terms energy: -64.198563 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -87.907392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.907392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.907392 (E_RNA) where: Base-Base interactions energy: -31.545 where: short stacking energy: -28.835 Base-Backbone interact. energy: -0.021 local terms energy: -56.341314 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -80.794509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.794509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.794509 (E_RNA) where: Base-Base interactions energy: -38.852 where: short stacking energy: -33.198 Base-Backbone interact. energy: -0.173 local terms energy: -41.769996 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -6.424 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: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -265.418435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.418435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.418435 (E_RNA) where: Base-Base interactions energy: -178.089 where: short stacking energy: -70.411 Base-Backbone interact. energy: -0.242 local terms energy: -87.087903 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -23.547 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -255.883419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.883419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.883419 (E_RNA) where: Base-Base interactions energy: -163.323 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.291 local terms energy: -92.268998 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -26.860 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -176.696000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.696000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.696000 (E_RNA) where: Base-Base interactions energy: -98.947 where: short stacking energy: -52.335 Base-Backbone interact. energy: -0.017 local terms energy: -77.731543 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -15.035 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: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -185.605549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.605549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.605549 (E_RNA) where: Base-Base interactions energy: -112.381 where: short stacking energy: -50.310 Base-Backbone interact. energy: -0.593 local terms energy: -72.631823 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -172.788384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.788384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.788384 (E_RNA) where: Base-Base interactions energy: -101.736 where: short stacking energy: -44.112 Base-Backbone interact. energy: -0.024 local terms energy: -71.027996 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -112.575474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.575474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.575474 (E_RNA) where: Base-Base interactions energy: -48.854 where: short stacking energy: -46.512 Base-Backbone interact. energy: -0.010 local terms energy: -63.711446 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -140.951663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.951663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.951663 (E_RNA) where: Base-Base interactions energy: -70.987 where: short stacking energy: -44.461 Base-Backbone interact. energy: -0.126 local terms energy: -69.839387 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -7.798 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: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -87.411520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.411520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.411520 (E_RNA) where: Base-Base interactions energy: -28.800 where: short stacking energy: -25.048 Base-Backbone interact. energy: -0.239 local terms energy: -58.372518 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -4.054 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -91.225558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.225558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.225558 (E_RNA) where: Base-Base interactions energy: -31.906 where: short stacking energy: -31.906 Base-Backbone interact. energy: -0.216 local terms energy: -59.103591 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -3.041 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: 222 Temperature: 1.350000 Total energy: -71.993524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.993524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.993524 (E_RNA) where: Base-Base interactions energy: -19.429 where: short stacking energy: -19.429 Base-Backbone interact. energy: -0.560 local terms energy: -52.005079 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -8.493 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: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -254.040062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.040062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.040062 (E_RNA) where: Base-Base interactions energy: -170.123 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.298 local terms energy: -83.619440 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -251.319797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.319797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.319797 (E_RNA) where: Base-Base interactions energy: -168.784 where: short stacking energy: -65.103 Base-Backbone interact. energy: -0.467 local terms energy: -82.068825 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -13.666 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: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -189.073981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.073981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.073981 (E_RNA) where: Base-Base interactions energy: -111.939 where: short stacking energy: -53.935 Base-Backbone interact. energy: -0.417 local terms energy: -76.717139 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -159.954400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.954400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.954400 (E_RNA) where: Base-Base interactions energy: -90.378 where: short stacking energy: -38.706 Base-Backbone interact. energy: -0.154 local terms energy: -69.422412 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -179.987148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.987148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.987148 (E_RNA) where: Base-Base interactions energy: -110.282 where: short stacking energy: -50.823 Base-Backbone interact. energy: 0.865 local terms energy: -70.570140 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -155.148483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.148483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.148483 (E_RNA) where: Base-Base interactions energy: -87.795 where: short stacking energy: -47.624 Base-Backbone interact. energy: -0.291 local terms energy: -67.062841 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -100.694765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.694765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.694765 (E_RNA) where: Base-Base interactions energy: -41.369 where: short stacking energy: -41.369 Base-Backbone interact. energy: -0.041 local terms energy: -59.284277 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -107.245499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.245499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.245499 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -38.601 Base-Backbone interact. energy: -0.138 local terms energy: -67.720819 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -84.474036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.474036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.474036 (E_RNA) where: Base-Base interactions energy: -25.687 where: short stacking energy: -25.258 Base-Backbone interact. energy: -0.107 local terms energy: -58.680256 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -6.337 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -82.348632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.348632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.348632 (E_RNA) where: Base-Base interactions energy: -30.730 where: short stacking energy: -21.318 Base-Backbone interact. energy: -0.407 local terms energy: -51.211616 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -10.579 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -259.134386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.134386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.134386 (E_RNA) where: Base-Base interactions energy: -167.346 where: short stacking energy: -77.038 Base-Backbone interact. energy: -0.564 local terms energy: -91.224551 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -27.250 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -257.261241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.261241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.261241 (E_RNA) where: Base-Base interactions energy: -172.502 where: short stacking energy: -77.457 Base-Backbone interact. energy: 0.646 local terms energy: -85.404755 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -196.495962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.495962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.495962 (E_RNA) where: Base-Base interactions energy: -113.859 where: short stacking energy: -56.918 Base-Backbone interact. energy: -0.043 local terms energy: -82.594028 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -180.108233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.108233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.108233 (E_RNA) where: Base-Base interactions energy: -112.586 where: short stacking energy: -58.236 Base-Backbone interact. energy: -0.245 local terms energy: -67.276795 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -178.332601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.332601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.332601 (E_RNA) where: Base-Base interactions energy: -106.238 where: short stacking energy: -50.580 Base-Backbone interact. energy: -0.522 local terms energy: -71.572563 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -12.171 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: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -133.048709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.048709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.048709 (E_RNA) where: Base-Base interactions energy: -71.704 where: short stacking energy: -40.566 Base-Backbone interact. energy: -0.272 local terms energy: -61.073080 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -7.006 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: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -141.528608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.528608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.528608 (E_RNA) where: Base-Base interactions energy: -84.288 where: short stacking energy: -40.532 Base-Backbone interact. energy: -0.556 local terms energy: -56.684547 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -4.722 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: 224 Temperature: 1.250000 Total energy: -95.484344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.484344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.484344 (E_RNA) where: Base-Base interactions energy: -33.455 where: short stacking energy: -30.129 Base-Backbone interact. energy: -0.513 local terms energy: -61.516225 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -83.536200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.536200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.536200 (E_RNA) where: Base-Base interactions energy: -25.540 where: short stacking energy: -16.494 Base-Backbone interact. energy: 0.453 local terms energy: -58.449685 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -10.218 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: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -81.290555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.290555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.290555 (E_RNA) where: Base-Base interactions energy: -30.720 where: short stacking energy: -30.720 Base-Backbone interact. energy: -0.227 local terms energy: -50.343010 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -254.719609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.719609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.719609 (E_RNA) where: Base-Base interactions energy: -169.462 where: short stacking energy: -78.144 Base-Backbone interact. energy: -0.028 local terms energy: -85.230097 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -21.849 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: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -256.292059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.292059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.292059 (E_RNA) where: Base-Base interactions energy: -167.979 where: short stacking energy: -73.362 Base-Backbone interact. energy: -0.091 local terms energy: -88.221434 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -197.624237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.624237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.624237 (E_RNA) where: Base-Base interactions energy: -112.661 where: short stacking energy: -53.953 Base-Backbone interact. energy: -2.099 local terms energy: -82.864212 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -17.600 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: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -188.702272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.702272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.702272 (E_RNA) where: Base-Base interactions energy: -116.618 where: short stacking energy: -62.915 Base-Backbone interact. energy: 0.079 local terms energy: -72.163329 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -9.354 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: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -173.693972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.693972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.693972 (E_RNA) where: Base-Base interactions energy: -117.279 where: short stacking energy: -44.590 Base-Backbone interact. energy: -0.503 local terms energy: -55.911906 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -138.400633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.400633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.400633 (E_RNA) where: Base-Base interactions energy: -81.957 where: short stacking energy: -34.673 Base-Backbone interact. energy: 0.439 local terms energy: -56.882585 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -6.300 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: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -138.738138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.738138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.738138 (E_RNA) where: Base-Base interactions energy: -82.948 where: short stacking energy: -40.388 Base-Backbone interact. energy: -0.086 local terms energy: -55.704377 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -95.164613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.164613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.164613 (E_RNA) where: Base-Base interactions energy: -38.914 where: short stacking energy: -37.520 Base-Backbone interact. energy: -0.346 local terms energy: -55.904843 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -87.972061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.972061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.972061 (E_RNA) where: Base-Base interactions energy: -38.578 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.079 local terms energy: -49.315665 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: 1.559 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -78.775570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.775570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.775570 (E_RNA) where: Base-Base interactions energy: -20.185 where: short stacking energy: -20.185 Base-Backbone interact. energy: 0.002 local terms energy: -58.592592 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -9.061 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: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -265.641746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.641746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.641746 (E_RNA) where: Base-Base interactions energy: -173.602 where: short stacking energy: -76.671 Base-Backbone interact. energy: -0.001 local terms energy: -92.038550 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -251.476480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.476480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.476480 (E_RNA) where: Base-Base interactions energy: -160.742 where: short stacking energy: -76.743 Base-Backbone interact. energy: -0.358 local terms energy: -90.376714 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -189.149595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.149595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.149595 (E_RNA) where: Base-Base interactions energy: -116.251 where: short stacking energy: -54.042 Base-Backbone interact. energy: -0.844 local terms energy: -72.054648 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -9.471 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -177.776641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.776641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.776641 (E_RNA) where: Base-Base interactions energy: -107.944 where: short stacking energy: -49.501 Base-Backbone interact. energy: -0.373 local terms energy: -69.459855 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -9.067 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: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -163.742665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.742665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.742665 (E_RNA) where: Base-Base interactions energy: -96.781 where: short stacking energy: -44.365 Base-Backbone interact. energy: 0.302 local terms energy: -67.263414 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -12.415 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -98.386586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.386586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.386586 (E_RNA) where: Base-Base interactions energy: -33.963 where: short stacking energy: -33.678 Base-Backbone interact. energy: -0.367 local terms energy: -64.057125 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -127.840395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.840395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.840395 (E_RNA) where: Base-Base interactions energy: -77.501 where: short stacking energy: -31.788 Base-Backbone interact. energy: -0.518 local terms energy: -49.820875 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -3.555 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -107.669997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.669997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.669997 (E_RNA) where: Base-Base interactions energy: -41.795 where: short stacking energy: -41.795 Base-Backbone interact. energy: -0.152 local terms energy: -65.722868 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -11.365 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: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -95.242704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.242704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.242704 (E_RNA) where: Base-Base interactions energy: -34.543 where: short stacking energy: -22.360 Base-Backbone interact. energy: -0.184 local terms energy: -60.515558 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -88.132276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.132276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.132276 (E_RNA) where: Base-Base interactions energy: -35.693 where: short stacking energy: -30.143 Base-Backbone interact. energy: -0.360 local terms energy: -52.079344 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: 1.003 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: 227 Temperature: 0.900000 Total energy: -261.450764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.450764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.450764 (E_RNA) where: Base-Base interactions energy: -172.748 where: short stacking energy: -67.404 Base-Backbone interact. energy: -0.012 local terms energy: -88.690271 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -11.702 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: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -257.547852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.547852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.547852 (E_RNA) where: Base-Base interactions energy: -171.395 where: short stacking energy: -80.397 Base-Backbone interact. energy: -1.087 local terms energy: -85.066767 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -169.716393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.716393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.716393 (E_RNA) where: Base-Base interactions energy: -105.669 where: short stacking energy: -54.366 Base-Backbone interact. energy: -0.189 local terms energy: -63.858097 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -9.412 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -191.348916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.348916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.348916 (E_RNA) where: Base-Base interactions energy: -114.109 where: short stacking energy: -61.615 Base-Backbone interact. energy: -0.619 local terms energy: -76.621115 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -163.434523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.434523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.434523 (E_RNA) where: Base-Base interactions energy: -93.661 where: short stacking energy: -46.098 Base-Backbone interact. energy: -0.244 local terms energy: -69.530224 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -10.055 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -131.159137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.159137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.159137 (E_RNA) where: Base-Base interactions energy: -70.316 where: short stacking energy: -40.779 Base-Backbone interact. energy: -1.186 local terms energy: -59.657576 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -4.991 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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -109.287710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.287710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.287710 (E_RNA) where: Base-Base interactions energy: -47.138 where: short stacking energy: -37.273 Base-Backbone interact. energy: -0.168 local terms energy: -61.981953 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -3.245 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -92.384154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.384154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.384154 (E_RNA) where: Base-Base interactions energy: -32.818 where: short stacking energy: -23.900 Base-Backbone interact. energy: -0.427 local terms energy: -59.139617 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -92.399423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.399423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.399423 (E_RNA) where: Base-Base interactions energy: -30.561 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.012 local terms energy: -61.826304 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -81.779331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.779331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.779331 (E_RNA) where: Base-Base interactions energy: -30.898 where: short stacking energy: -29.990 Base-Backbone interact. energy: -0.118 local terms energy: -50.763436 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -1.180 tors. eta vs tors. theta energy: -3.420 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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -262.072397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.072397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.072397 (E_RNA) where: Base-Base interactions energy: -176.503 where: short stacking energy: -77.278 Base-Backbone interact. energy: -1.955 local terms energy: -83.614837 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -261.244564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.244564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.244564 (E_RNA) where: Base-Base interactions energy: -178.271 where: short stacking energy: -79.312 Base-Backbone interact. energy: 0.455 local terms energy: -83.429150 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -26.292 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: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -193.645443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.645443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.645443 (E_RNA) where: Base-Base interactions energy: -112.444 where: short stacking energy: -56.168 Base-Backbone interact. energy: -0.158 local terms energy: -81.043579 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -19.091 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -178.706796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.706796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.706796 (E_RNA) where: Base-Base interactions energy: -100.993 where: short stacking energy: -55.358 Base-Backbone interact. energy: -0.008 local terms energy: -77.705546 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -155.759858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.759858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.759858 (E_RNA) where: Base-Base interactions energy: -95.306 where: short stacking energy: -41.469 Base-Backbone interact. energy: -0.152 local terms energy: -60.301751 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -14.622 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -151.875059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.875059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.875059 (E_RNA) where: Base-Base interactions energy: -86.005 where: short stacking energy: -46.715 Base-Backbone interact. energy: -0.700 local terms energy: -65.170254 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -12.411 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -101.050827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.050827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.050827 (E_RNA) where: Base-Base interactions energy: -39.258 where: short stacking energy: -30.471 Base-Backbone interact. energy: -0.232 local terms energy: -61.560746 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -96.809048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.809048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.809048 (E_RNA) where: Base-Base interactions energy: -28.555 where: short stacking energy: -11.125 Base-Backbone interact. energy: 0.164 local terms energy: -68.418604 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -85.891071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.891071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.891071 (E_RNA) where: Base-Base interactions energy: -31.243 where: short stacking energy: -29.616 Base-Backbone interact. energy: -0.491 local terms energy: -54.156216 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -4.460 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -84.294971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.294971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.294971 (E_RNA) where: Base-Base interactions energy: -28.247 where: short stacking energy: -28.247 Base-Backbone interact. energy: -0.152 local terms energy: -55.896355 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -257.299744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.299744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.299744 (E_RNA) where: Base-Base interactions energy: -172.733 where: short stacking energy: -77.162 Base-Backbone interact. energy: -0.315 local terms energy: -84.251847 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -25.718 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: 229 Temperature: 0.950000 Total energy: -256.350892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.350892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.350892 (E_RNA) where: Base-Base interactions energy: -175.747 where: short stacking energy: -75.352 Base-Backbone interact. energy: -0.253 local terms energy: -80.351487 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -26.171 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -199.777440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.777440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.777440 (E_RNA) where: Base-Base interactions energy: -120.624 where: short stacking energy: -56.615 Base-Backbone interact. energy: -0.880 local terms energy: -78.273259 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -170.536425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.536425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.536425 (E_RNA) where: Base-Base interactions energy: -109.129 where: short stacking energy: -40.301 Base-Backbone interact. energy: -0.410 local terms energy: -60.997400 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -184.800059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.800059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.800059 (E_RNA) where: Base-Base interactions energy: -109.123 where: short stacking energy: -58.212 Base-Backbone interact. energy: -0.397 local terms energy: -75.280009 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -104.969552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.969552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.969552 (E_RNA) where: Base-Base interactions energy: -42.060 where: short stacking energy: -25.266 Base-Backbone interact. energy: -0.923 local terms energy: -61.986426 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -89.816225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.816225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.816225 (E_RNA) where: Base-Base interactions energy: -34.688 where: short stacking energy: -25.203 Base-Backbone interact. energy: 1.126 local terms energy: -56.254342 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -86.336373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.336373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.336373 (E_RNA) where: Base-Base interactions energy: -26.915 where: short stacking energy: -26.915 Base-Backbone interact. energy: -0.099 local terms energy: -59.322342 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -93.553693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.553693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.553693 (E_RNA) where: Base-Base interactions energy: -32.575 where: short stacking energy: -27.702 Base-Backbone interact. energy: -0.129 local terms energy: -60.849900 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -9.224 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -90.769489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.769489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.769489 (E_RNA) where: Base-Base interactions energy: -42.843 where: short stacking energy: -34.906 Base-Backbone interact. energy: -0.194 local terms energy: -47.731873 where: bonds (distance) C4'-P energy: -3.479 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -252.903095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.903095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.903095 (E_RNA) where: Base-Base interactions energy: -170.559 where: short stacking energy: -68.603 Base-Backbone interact. energy: -0.055 local terms energy: -82.288816 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -22.041 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: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -258.360096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.360096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.360096 (E_RNA) where: Base-Base interactions energy: -175.727 where: short stacking energy: -76.623 Base-Backbone interact. energy: -0.004 local terms energy: -82.629823 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -203.168424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.168424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.168424 (E_RNA) where: Base-Base interactions energy: -123.735 where: short stacking energy: -61.047 Base-Backbone interact. energy: -0.416 local terms energy: -79.017143 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -18.443 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -162.127376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.127376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.127376 (E_RNA) where: Base-Base interactions energy: -98.719 where: short stacking energy: -50.924 Base-Backbone interact. energy: -0.546 local terms energy: -62.861953 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -8.778 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: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -166.933617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.933617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.933617 (E_RNA) where: Base-Base interactions energy: -94.014 where: short stacking energy: -52.674 Base-Backbone interact. energy: -0.070 local terms energy: -72.848705 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -13.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -92.031386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.031386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.031386 (E_RNA) where: Base-Base interactions energy: -27.597 where: short stacking energy: -27.597 Base-Backbone interact. energy: -0.099 local terms energy: -64.335928 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -6.793 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -100.401739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.401739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.401739 (E_RNA) where: Base-Base interactions energy: -38.651 where: short stacking energy: -27.907 Base-Backbone interact. energy: -0.853 local terms energy: -60.897641 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -95.054109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.054109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.054109 (E_RNA) where: Base-Base interactions energy: -36.845 where: short stacking energy: -36.845 Base-Backbone interact. energy: -0.052 local terms energy: -58.157571 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -105.737627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.737627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.737627 (E_RNA) where: Base-Base interactions energy: -48.725 where: short stacking energy: -18.399 Base-Backbone interact. energy: -0.368 local terms energy: -56.644864 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: 0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -77.245014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.245014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.245014 (E_RNA) where: Base-Base interactions energy: -19.622 where: short stacking energy: -19.622 Base-Backbone interact. energy: 0.166 local terms energy: -57.788457 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -260.880633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.880633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.880633 (E_RNA) where: Base-Base interactions energy: -172.922 where: short stacking energy: -60.356 Base-Backbone interact. energy: -0.105 local terms energy: -87.853772 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -262.373119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.373119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.373119 (E_RNA) where: Base-Base interactions energy: -174.650 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.003 local terms energy: -87.720136 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -201.160123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.160123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.160123 (E_RNA) where: Base-Base interactions energy: -127.552 where: short stacking energy: -59.011 Base-Backbone interact. energy: -0.153 local terms energy: -73.454587 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -186.778326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.778326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.778326 (E_RNA) where: Base-Base interactions energy: -110.436 where: short stacking energy: -62.161 Base-Backbone interact. energy: -0.078 local terms energy: -76.264885 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -15.274 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: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -154.691910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.691910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.691910 (E_RNA) where: Base-Base interactions energy: -82.107 where: short stacking energy: -50.608 Base-Backbone interact. energy: -0.078 local terms energy: -72.507461 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -13.221 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: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -99.351274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.351274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.351274 (E_RNA) where: Base-Base interactions energy: -30.476 where: short stacking energy: -29.780 Base-Backbone interact. energy: -0.034 local terms energy: -68.841673 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -5.843 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: 231 Temperature: 1.200000 Total energy: -100.030525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030525 (E_RNA) where: Base-Base interactions energy: -36.727 where: short stacking energy: -35.150 Base-Backbone interact. energy: -0.090 local terms energy: -63.213890 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -7.672 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: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -106.975611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.975611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.975611 (E_RNA) where: Base-Base interactions energy: -51.189 where: short stacking energy: -23.587 Base-Backbone interact. energy: -0.292 local terms energy: -55.494447 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -1.453 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: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -90.706415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.706415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.706415 (E_RNA) where: Base-Base interactions energy: -34.656 where: short stacking energy: -23.488 Base-Backbone interact. energy: -0.500 local terms energy: -55.550596 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -9.528 flat angles P-C4'-P energy: -5.720 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: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -85.411201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.411201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.411201 (E_RNA) where: Base-Base interactions energy: -29.646 where: short stacking energy: -29.646 Base-Backbone interact. energy: -0.257 local terms energy: -55.508411 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -5.431 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -269.500686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.500686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.500686 (E_RNA) where: Base-Base interactions energy: -181.954 where: short stacking energy: -77.811 Base-Backbone interact. energy: -0.333 local terms energy: -87.213781 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -249.623819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.623819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.623819 (E_RNA) where: Base-Base interactions energy: -169.089 where: short stacking energy: -70.904 Base-Backbone interact. energy: -0.107 local terms energy: -80.427012 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -198.002478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.002478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.002478 (E_RNA) where: Base-Base interactions energy: -126.571 where: short stacking energy: -62.120 Base-Backbone interact. energy: -0.328 local terms energy: -71.103064 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -14.986 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -189.224015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.224015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.224015 (E_RNA) where: Base-Base interactions energy: -111.374 where: short stacking energy: -62.080 Base-Backbone interact. energy: -1.046 local terms energy: -76.804203 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -101.238127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.238127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.238127 (E_RNA) where: Base-Base interactions energy: -37.526 where: short stacking energy: -30.908 Base-Backbone interact. energy: -0.107 local terms energy: -63.604661 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -152.043937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.043937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.043937 (E_RNA) where: Base-Base interactions energy: -95.259 where: short stacking energy: -45.772 Base-Backbone interact. energy: -0.149 local terms energy: -56.636260 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -104.073049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.073049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.073049 (E_RNA) where: Base-Base interactions energy: -44.308 where: short stacking energy: -30.343 Base-Backbone interact. energy: -0.289 local terms energy: -59.476044 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -87.976424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.976424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.976424 (E_RNA) where: Base-Base interactions energy: -26.248 where: short stacking energy: -26.133 Base-Backbone interact. energy: -0.026 local terms energy: -61.702834 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -7.354 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: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -82.929643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.929643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.929643 (E_RNA) where: Base-Base interactions energy: -27.193 where: short stacking energy: -20.985 Base-Backbone interact. energy: -0.277 local terms energy: -55.460085 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: 4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -84.146756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.146756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.146756 (E_RNA) where: Base-Base interactions energy: -31.363 where: short stacking energy: -22.303 Base-Backbone interact. energy: -0.399 local terms energy: -52.385521 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: 3.735 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: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -275.126949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.126949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.126949 (E_RNA) where: Base-Base interactions energy: -188.201 where: short stacking energy: -80.614 Base-Backbone interact. energy: 0.318 local terms energy: -87.243777 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -12.400 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: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -252.427769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.427769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.427769 (E_RNA) where: Base-Base interactions energy: -166.949 where: short stacking energy: -68.816 Base-Backbone interact. energy: -0.159 local terms energy: -85.320238 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -198.296691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.296691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.296691 (E_RNA) where: Base-Base interactions energy: -124.442 where: short stacking energy: -60.745 Base-Backbone interact. energy: -0.602 local terms energy: -73.252875 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.668 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: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -177.644308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.644308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.644308 (E_RNA) where: Base-Base interactions energy: -100.784 where: short stacking energy: -54.686 Base-Backbone interact. energy: -0.707 local terms energy: -76.153050 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -127.394641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.394641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.394641 (E_RNA) where: Base-Base interactions energy: -67.810 where: short stacking energy: -48.702 Base-Backbone interact. energy: -0.171 local terms energy: -59.413738 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -98.984088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.984088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.984088 (E_RNA) where: Base-Base interactions energy: -30.175 where: short stacking energy: -26.931 Base-Backbone interact. energy: -0.629 local terms energy: -68.179425 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -99.256446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.256446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.256446 (E_RNA) where: Base-Base interactions energy: -39.658 where: short stacking energy: -25.645 Base-Backbone interact. energy: -0.169 local terms energy: -59.428946 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -0.186 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: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -82.721349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.721349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.721349 (E_RNA) where: Base-Base interactions energy: -31.891 where: short stacking energy: -31.891 Base-Backbone interact. energy: -0.112 local terms energy: -50.718832 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: 0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -92.228855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.228855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.228855 (E_RNA) where: Base-Base interactions energy: -39.239 where: short stacking energy: -34.223 Base-Backbone interact. energy: -0.104 local terms energy: -52.886090 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -2.774 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: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -76.750460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.750460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.750460 (E_RNA) where: Base-Base interactions energy: -23.526 where: short stacking energy: -17.714 Base-Backbone interact. energy: -0.396 local terms energy: -52.828211 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: 2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -257.437974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.437974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.437974 (E_RNA) where: Base-Base interactions energy: -175.738 where: short stacking energy: -68.664 Base-Backbone interact. energy: -0.254 local terms energy: -81.445435 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -24.697 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -258.645436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.645436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.645436 (E_RNA) where: Base-Base interactions energy: -172.381 where: short stacking energy: -76.715 Base-Backbone interact. energy: -0.008 local terms energy: -86.256153 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -192.921404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.921404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.921404 (E_RNA) where: Base-Base interactions energy: -113.048 where: short stacking energy: -49.353 Base-Backbone interact. energy: -0.121 local terms energy: -79.753195 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -169.610294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.610294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.610294 (E_RNA) where: Base-Base interactions energy: -99.105 where: short stacking energy: -58.253 Base-Backbone interact. energy: -0.164 local terms energy: -70.341261 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -14.874 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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -121.320494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.320494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.320494 (E_RNA) where: Base-Base interactions energy: -51.963 where: short stacking energy: -46.319 Base-Backbone interact. energy: -0.208 local terms energy: -69.148638 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -9.990 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -119.568445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.568445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.568445 (E_RNA) where: Base-Base interactions energy: -57.354 where: short stacking energy: -33.025 Base-Backbone interact. energy: -0.321 local terms energy: -61.893468 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -5.656 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: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -101.284407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.284407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.284407 (E_RNA) where: Base-Base interactions energy: -41.986 where: short stacking energy: -32.658 Base-Backbone interact. energy: 0.182 local terms energy: -59.480239 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -7.113 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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -93.350434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.350434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.350434 (E_RNA) where: Base-Base interactions energy: -42.339 where: short stacking energy: -28.578 Base-Backbone interact. energy: -0.080 local terms energy: -50.931025 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -86.639480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.639480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.639480 (E_RNA) where: Base-Base interactions energy: -40.391 where: short stacking energy: -28.721 Base-Backbone interact. energy: -0.140 local terms energy: -46.108659 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -5.305 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -0.575 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: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -125.398805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398805 (E_RNA) where: Base-Base interactions energy: -70.143 where: short stacking energy: -33.207 Base-Backbone interact. energy: -0.239 local terms energy: -55.016215 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -261.015625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.015625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.015625 (E_RNA) where: Base-Base interactions energy: -168.883 where: short stacking energy: -72.536 Base-Backbone interact. energy: -0.283 local terms energy: -91.849765 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -262.637069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.637069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.637069 (E_RNA) where: Base-Base interactions energy: -176.180 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.326 local terms energy: -86.131592 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -25.989 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: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -203.593760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.593760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.593760 (E_RNA) where: Base-Base interactions energy: -129.852 where: short stacking energy: -48.155 Base-Backbone interact. energy: -0.743 local terms energy: -72.999476 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -167.817980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.817980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.817980 (E_RNA) where: Base-Base interactions energy: -98.601 where: short stacking energy: -52.676 Base-Backbone interact. energy: -0.699 local terms energy: -68.518650 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -10.759 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -108.573649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.573649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.573649 (E_RNA) where: Base-Base interactions energy: -52.876 where: short stacking energy: -39.313 Base-Backbone interact. energy: -0.078 local terms energy: -55.620107 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -127.577074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.577074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.577074 (E_RNA) where: Base-Base interactions energy: -65.819 where: short stacking energy: -36.431 Base-Backbone interact. energy: -0.155 local terms energy: -61.602546 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -107.581276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.581276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.581276 (E_RNA) where: Base-Base interactions energy: -39.003 where: short stacking energy: -39.003 Base-Backbone interact. energy: -0.104 local terms energy: -68.474440 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -12.190 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -78.194746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.194746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.194746 (E_RNA) where: Base-Base interactions energy: -30.027 where: short stacking energy: -25.822 Base-Backbone interact. energy: 2.108 local terms energy: -50.275722 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -0.645 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -90.147473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.147473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.147473 (E_RNA) where: Base-Base interactions energy: -32.489 where: short stacking energy: -32.183 Base-Backbone interact. energy: -0.479 local terms energy: -57.178977 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -0.029 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: 235 Temperature: 1.350000 Total energy: -89.956302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.956302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.956302 (E_RNA) where: Base-Base interactions energy: -45.599 where: short stacking energy: -34.044 Base-Backbone interact. energy: 0.762 local terms energy: -45.118751 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -2.369 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -265.455612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.455612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.455612 (E_RNA) where: Base-Base interactions energy: -178.402 where: short stacking energy: -75.708 Base-Backbone interact. energy: 0.104 local terms energy: -87.157200 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -26.289 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: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -262.991935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.991935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.991935 (E_RNA) where: Base-Base interactions energy: -172.238 where: short stacking energy: -64.379 Base-Backbone interact. energy: -0.820 local terms energy: -89.934098 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -22.223 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -208.037688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.037688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.037688 (E_RNA) where: Base-Base interactions energy: -129.522 where: short stacking energy: -57.561 Base-Backbone interact. energy: -0.314 local terms energy: -78.201550 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -13.766 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -191.958051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.958051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.958051 (E_RNA) where: Base-Base interactions energy: -110.265 where: short stacking energy: -55.112 Base-Backbone interact. energy: -0.244 local terms energy: -81.448963 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -123.911797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.911797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.911797 (E_RNA) where: Base-Base interactions energy: -58.098 where: short stacking energy: -21.813 Base-Backbone interact. energy: -0.489 local terms energy: -65.325155 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -116.136744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.136744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.136744 (E_RNA) where: Base-Base interactions energy: -45.733 where: short stacking energy: -45.733 Base-Backbone interact. energy: -0.091 local terms energy: -70.312927 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -11.161 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: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -87.964614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.964614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.964614 (E_RNA) where: Base-Base interactions energy: -28.448 where: short stacking energy: -28.448 Base-Backbone interact. energy: -0.807 local terms energy: -58.710086 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -85.168851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.168851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.168851 (E_RNA) where: Base-Base interactions energy: -29.833 where: short stacking energy: -26.018 Base-Backbone interact. energy: -0.600 local terms energy: -54.735755 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -95.842261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.842261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.842261 (E_RNA) where: Base-Base interactions energy: -33.032 where: short stacking energy: -33.032 Base-Backbone interact. energy: -0.108 local terms energy: -62.702065 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -95.261625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.261625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.261625 (E_RNA) where: Base-Base interactions energy: -28.899 where: short stacking energy: -25.080 Base-Backbone interact. energy: -0.102 local terms energy: -66.260078 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -263.105415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.105415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.105415 (E_RNA) where: Base-Base interactions energy: -177.952 where: short stacking energy: -79.805 Base-Backbone interact. energy: -0.001 local terms energy: -85.152399 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -26.527 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: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -246.470430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.470430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.470430 (E_RNA) where: Base-Base interactions energy: -156.597 where: short stacking energy: -73.198 Base-Backbone interact. energy: -0.096 local terms energy: -89.777615 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -24.018 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: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -203.147054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.147054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.147054 (E_RNA) where: Base-Base interactions energy: -125.593 where: short stacking energy: -54.875 Base-Backbone interact. energy: -0.685 local terms energy: -76.869760 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -188.949106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.949106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.949106 (E_RNA) where: Base-Base interactions energy: -116.055 where: short stacking energy: -47.540 Base-Backbone interact. energy: -0.240 local terms energy: -72.654661 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -12.450 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: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -154.064082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.064082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.064082 (E_RNA) where: Base-Base interactions energy: -83.578 where: short stacking energy: -40.867 Base-Backbone interact. energy: -0.387 local terms energy: -70.099149 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -12.256 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -111.533233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.533233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.533233 (E_RNA) where: Base-Base interactions energy: -44.909 where: short stacking energy: -44.544 Base-Backbone interact. energy: -0.118 local terms energy: -66.506297 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -100.815707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.815707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.815707 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -35.073 Base-Backbone interact. energy: 0.637 local terms energy: -61.538374 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -84.262390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.262390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.262390 (E_RNA) where: Base-Base interactions energy: -24.332 where: short stacking energy: -24.332 Base-Backbone interact. energy: -0.075 local terms energy: -59.855292 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -0.080 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -94.006523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.006523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.006523 (E_RNA) where: Base-Base interactions energy: -40.256 where: short stacking energy: -21.669 Base-Backbone interact. energy: -0.306 local terms energy: -53.445171 where: bonds (distance) C4'-P energy: -9.383 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -82.719272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.719272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.719272 (E_RNA) where: Base-Base interactions energy: -25.819 where: short stacking energy: -21.337 Base-Backbone interact. energy: -0.308 local terms energy: -56.592093 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -260.025928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.025928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.025928 (E_RNA) where: Base-Base interactions energy: -166.979 where: short stacking energy: -63.046 Base-Backbone interact. energy: -0.005 local terms energy: -93.041773 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -257.558362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.558362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.558362 (E_RNA) where: Base-Base interactions energy: -163.623 where: short stacking energy: -72.623 Base-Backbone interact. energy: -0.003 local terms energy: -93.932307 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -26.555 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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -181.285790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.285790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.285790 (E_RNA) where: Base-Base interactions energy: -111.479 where: short stacking energy: -68.864 Base-Backbone interact. energy: -0.520 local terms energy: -69.287585 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -10.630 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: 238 Temperature: 1.050000 Total energy: -201.496750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.496750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.496750 (E_RNA) where: Base-Base interactions energy: -122.314 where: short stacking energy: -60.011 Base-Backbone interact. energy: -1.197 local terms energy: -77.985525 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -14.182 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: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -150.345182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.345182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.345182 (E_RNA) where: Base-Base interactions energy: -91.955 where: short stacking energy: -30.266 Base-Backbone interact. energy: -0.402 local terms energy: -57.988428 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: 1.103 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -103.748659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.748659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.748659 (E_RNA) where: Base-Base interactions energy: -39.629 where: short stacking energy: -36.104 Base-Backbone interact. energy: 0.516 local terms energy: -64.636108 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -92.416222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.416222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.416222 (E_RNA) where: Base-Base interactions energy: -34.847 where: short stacking energy: -34.847 Base-Backbone interact. energy: -0.105 local terms energy: -57.465046 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -112.012550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.012550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.012550 (E_RNA) where: Base-Base interactions energy: -53.168 where: short stacking energy: -43.277 Base-Backbone interact. energy: 0.538 local terms energy: -59.382290 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -89.609115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.609115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.609115 (E_RNA) where: Base-Base interactions energy: -34.198 where: short stacking energy: -32.855 Base-Backbone interact. energy: -0.106 local terms energy: -55.304953 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: 0.684 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: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -91.836758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.836758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.836758 (E_RNA) where: Base-Base interactions energy: -30.538 where: short stacking energy: -28.172 Base-Backbone interact. energy: -0.148 local terms energy: -61.151380 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -9.178 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -258.524133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.524133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.524133 (E_RNA) where: Base-Base interactions energy: -182.149 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.089 local terms energy: -76.286023 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -254.329112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.329112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.329112 (E_RNA) where: Base-Base interactions energy: -163.736 where: short stacking energy: -68.811 Base-Backbone interact. energy: -0.021 local terms energy: -90.571977 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -191.678063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.678063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.678063 (E_RNA) where: Base-Base interactions energy: -106.864 where: short stacking energy: -68.199 Base-Backbone interact. energy: -0.009 local terms energy: -84.804893 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -202.183241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.183241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.183241 (E_RNA) where: Base-Base interactions energy: -117.575 where: short stacking energy: -54.971 Base-Backbone interact. energy: -0.602 local terms energy: -84.005692 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -152.379649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.379649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.379649 (E_RNA) where: Base-Base interactions energy: -93.019 where: short stacking energy: -34.936 Base-Backbone interact. energy: -1.427 local terms energy: -57.933663 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -107.285180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.285180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.285180 (E_RNA) where: Base-Base interactions energy: -48.090 where: short stacking energy: -41.339 Base-Backbone interact. energy: 0.178 local terms energy: -59.373785 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -4.219 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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -115.325661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.325661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.325661 (E_RNA) where: Base-Base interactions energy: -59.699 where: short stacking energy: -33.273 Base-Backbone interact. energy: -1.865 local terms energy: -53.761812 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -6.425 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: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -93.477881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.477881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.477881 (E_RNA) where: Base-Base interactions energy: -30.319 where: short stacking energy: -30.173 Base-Backbone interact. energy: -0.157 local terms energy: -63.001616 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -5.892 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -86.792895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.792895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.792895 (E_RNA) where: Base-Base interactions energy: -33.802 where: short stacking energy: -27.953 Base-Backbone interact. energy: 0.258 local terms energy: -53.248922 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -7.504 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: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -96.760070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.760070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.760070 (E_RNA) where: Base-Base interactions energy: -37.765 where: short stacking energy: -24.854 Base-Backbone interact. energy: -0.140 local terms energy: -58.855600 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -261.132814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.132814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.132814 (E_RNA) where: Base-Base interactions energy: -169.996 where: short stacking energy: -72.561 Base-Backbone interact. energy: -0.002 local terms energy: -91.134903 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -251.115323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.115323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.115323 (E_RNA) where: Base-Base interactions energy: -168.284 where: short stacking energy: -75.007 Base-Backbone interact. energy: -0.441 local terms energy: -82.389799 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -27.138 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: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -200.276783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.276783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.276783 (E_RNA) where: Base-Base interactions energy: -120.818 where: short stacking energy: -49.659 Base-Backbone interact. energy: -0.957 local terms energy: -78.501724 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -175.360650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.360650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.360650 (E_RNA) where: Base-Base interactions energy: -98.729 where: short stacking energy: -53.660 Base-Backbone interact. energy: -0.091 local terms energy: -76.541621 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -109.139814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.139814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.139814 (E_RNA) where: Base-Base interactions energy: -51.534 where: short stacking energy: -39.985 Base-Backbone interact. energy: 1.718 local terms energy: -59.322947 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -125.816560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.816560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.816560 (E_RNA) where: Base-Base interactions energy: -74.139 where: short stacking energy: -29.325 Base-Backbone interact. energy: 0.709 local terms energy: -52.386941 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -2.593 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -103.955868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.955868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.955868 (E_RNA) where: Base-Base interactions energy: -47.619 where: short stacking energy: -46.119 Base-Backbone interact. energy: -0.108 local terms energy: -56.228418 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -8.180 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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -92.171926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.171926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.171926 (E_RNA) where: Base-Base interactions energy: -40.552 where: short stacking energy: -33.843 Base-Backbone interact. energy: -0.072 local terms energy: -51.548199 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -5.802 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -81.740103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.740103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.740103 (E_RNA) where: Base-Base interactions energy: -27.523 where: short stacking energy: -27.523 Base-Backbone interact. energy: -0.093 local terms energy: -54.124214 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -3.202 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -77.722957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.722957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.722957 (E_RNA) where: Base-Base interactions energy: -25.638 where: short stacking energy: -25.638 Base-Backbone interact. energy: -0.130 local terms energy: -51.955280 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -264.599676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.599676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.599676 (E_RNA) where: Base-Base interactions energy: -174.153 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.004 local terms energy: -90.442306 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -14.317 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: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -255.781356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.781356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.781356 (E_RNA) where: Base-Base interactions energy: -167.967 where: short stacking energy: -66.970 Base-Backbone interact. energy: -0.000 local terms energy: -87.813939 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -9.228 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: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -221.963649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.963649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.963649 (E_RNA) where: Base-Base interactions energy: -150.249 where: short stacking energy: -72.798 Base-Backbone interact. energy: -0.733 local terms energy: -70.981174 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -11.294 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -181.355709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.355709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.355709 (E_RNA) where: Base-Base interactions energy: -104.517 where: short stacking energy: -57.676 Base-Backbone interact. energy: -0.495 local terms energy: -76.343592 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -121.673021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.673021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.673021 (E_RNA) where: Base-Base interactions energy: -60.795 where: short stacking energy: -44.662 Base-Backbone interact. energy: -0.149 local terms energy: -60.728884 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -114.617482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.617482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.617482 (E_RNA) where: Base-Base interactions energy: -53.225 where: short stacking energy: -38.405 Base-Backbone interact. energy: -0.020 local terms energy: -61.372606 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -105.389050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.389050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.389050 (E_RNA) where: Base-Base interactions energy: -46.671 where: short stacking energy: -33.580 Base-Backbone interact. energy: -0.325 local terms energy: -58.393194 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -94.680082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.680082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.680082 (E_RNA) where: Base-Base interactions energy: -42.596 where: short stacking energy: -26.450 Base-Backbone interact. energy: -0.110 local terms energy: -51.973310 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -8.539 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -87.612280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.612280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.612280 (E_RNA) where: Base-Base interactions energy: -39.100 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.325 local terms energy: -48.187850 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -10.431 flat angles C4'-P-C4' energy: -8.605 flat angles P-C4'-P energy: -13.269 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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -87.964608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.964608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.964608 (E_RNA) where: Base-Base interactions energy: -36.814 where: short stacking energy: -29.782 Base-Backbone interact. energy: -0.307 local terms energy: -50.843447 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -5.404 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -268.508606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.508606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.508606 (E_RNA) where: Base-Base interactions energy: -180.561 where: short stacking energy: -78.506 Base-Backbone interact. energy: -0.356 local terms energy: -87.591876 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -27.192 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: 242 Temperature: 0.950000 Total energy: -258.912592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.912592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.912592 (E_RNA) where: Base-Base interactions energy: -172.659 where: short stacking energy: -82.746 Base-Backbone interact. energy: -0.002 local terms energy: -86.251449 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -9.060 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -212.295518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.295518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.295518 (E_RNA) where: Base-Base interactions energy: -127.960 where: short stacking energy: -67.669 Base-Backbone interact. energy: -0.266 local terms energy: -84.068622 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -190.656625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.656625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.656625 (E_RNA) where: Base-Base interactions energy: -117.419 where: short stacking energy: -55.831 Base-Backbone interact. energy: -1.055 local terms energy: -72.182028 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -121.696644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.696644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.696644 (E_RNA) where: Base-Base interactions energy: -62.279 where: short stacking energy: -35.057 Base-Backbone interact. energy: -0.787 local terms energy: -58.630392 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -1.047 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: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -95.213454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.213454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.213454 (E_RNA) where: Base-Base interactions energy: -34.224 where: short stacking energy: -29.944 Base-Backbone interact. energy: -0.180 local terms energy: -60.809268 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -104.891043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.891043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.891043 (E_RNA) where: Base-Base interactions energy: -41.439 where: short stacking energy: -36.300 Base-Backbone interact. energy: -0.007 local terms energy: -63.445068 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -6.999 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -94.450585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.450585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.450585 (E_RNA) where: Base-Base interactions energy: -37.163 where: short stacking energy: -35.112 Base-Backbone interact. energy: -0.082 local terms energy: -57.206325 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -96.608232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.608232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.608232 (E_RNA) where: Base-Base interactions energy: -40.537 where: short stacking energy: -40.537 Base-Backbone interact. energy: -0.120 local terms energy: -55.950735 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -10.477 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: 242 Temperature: 1.350000 Total energy: -90.320915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.320915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.320915 (E_RNA) where: Base-Base interactions energy: -32.986 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.891 local terms energy: -56.444670 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: 2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -265.608046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.608046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.608046 (E_RNA) where: Base-Base interactions energy: -178.096 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.340 local terms energy: -87.171397 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -8.579 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: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -222.316552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.316552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.316552 (E_RNA) where: Base-Base interactions energy: -150.929 where: short stacking energy: -76.977 Base-Backbone interact. energy: -0.010 local terms energy: -71.377671 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -255.797832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.797832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.797832 (E_RNA) where: Base-Base interactions energy: -173.716 where: short stacking energy: -77.915 Base-Backbone interact. energy: -0.086 local terms energy: -81.996781 where: bonds (distance) C4'-P energy: -10.051 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -184.750434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.750434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.750434 (E_RNA) where: Base-Base interactions energy: -100.111 where: short stacking energy: -56.097 Base-Backbone interact. energy: -0.650 local terms energy: -83.989165 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -135.693173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.693173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.693173 (E_RNA) where: Base-Base interactions energy: -66.755 where: short stacking energy: -40.991 Base-Backbone interact. energy: -0.084 local terms energy: -68.854861 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -109.675839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.675839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.675839 (E_RNA) where: Base-Base interactions energy: -42.972 where: short stacking energy: -39.309 Base-Backbone interact. energy: -0.117 local terms energy: -66.586891 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -109.569181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.569181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.569181 (E_RNA) where: Base-Base interactions energy: -56.314 where: short stacking energy: -40.976 Base-Backbone interact. energy: -0.062 local terms energy: -53.193061 where: bonds (distance) C4'-P energy: -3.122 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -11.180 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: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -91.276022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.276022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.276022 (E_RNA) where: Base-Base interactions energy: -32.376 where: short stacking energy: -27.661 Base-Backbone interact. energy: -0.461 local terms energy: -58.439664 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: 0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -88.393729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.393729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.393729 (E_RNA) where: Base-Base interactions energy: -33.976 where: short stacking energy: -27.560 Base-Backbone interact. energy: -0.965 local terms energy: -53.453113 where: bonds (distance) C4'-P energy: -8.930 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -4.127 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: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -79.568950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.568950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.568950 (E_RNA) where: Base-Base interactions energy: -28.119 where: short stacking energy: -28.119 Base-Backbone interact. energy: -0.784 local terms energy: -50.665917 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: 3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -255.214865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.214865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.214865 (E_RNA) where: Base-Base interactions energy: -174.806 where: short stacking energy: -71.054 Base-Backbone interact. energy: -0.265 local terms energy: -80.143004 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -25.782 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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -209.483386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.483386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.483386 (E_RNA) where: Base-Base interactions energy: -129.780 where: short stacking energy: -58.265 Base-Backbone interact. energy: -0.592 local terms energy: -79.111238 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -260.495021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.495021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.495021 (E_RNA) where: Base-Base interactions energy: -181.374 where: short stacking energy: -72.212 Base-Backbone interact. energy: -0.088 local terms energy: -79.032225 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -186.357790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.357790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.357790 (E_RNA) where: Base-Base interactions energy: -118.552 where: short stacking energy: -54.486 Base-Backbone interact. energy: -0.320 local terms energy: -67.485935 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -11.321 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -13.439 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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -111.754141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.754141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.754141 (E_RNA) where: Base-Base interactions energy: -51.754 where: short stacking energy: -35.268 Base-Backbone interact. energy: -0.164 local terms energy: -59.836298 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -7.314 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: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -114.557535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.557535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.557535 (E_RNA) where: Base-Base interactions energy: -55.263 where: short stacking energy: -36.896 Base-Backbone interact. energy: -0.049 local terms energy: -59.245535 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -98.395576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.395576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.395576 (E_RNA) where: Base-Base interactions energy: -29.708 where: short stacking energy: -28.031 Base-Backbone interact. energy: -0.128 local terms energy: -68.560049 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -15.543 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: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -100.633802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.633802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.633802 (E_RNA) where: Base-Base interactions energy: -46.927 where: short stacking energy: -31.835 Base-Backbone interact. energy: -0.315 local terms energy: -53.392104 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -11.170 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -83.201379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.201379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.201379 (E_RNA) where: Base-Base interactions energy: -30.930 where: short stacking energy: -24.876 Base-Backbone interact. energy: 0.059 local terms energy: -52.330242 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -7.060 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -97.571943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.571943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.571943 (E_RNA) where: Base-Base interactions energy: -44.511 where: short stacking energy: -33.527 Base-Backbone interact. energy: -0.289 local terms energy: -52.771449 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -4.082 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: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -259.309060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.309060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.309060 (E_RNA) where: Base-Base interactions energy: -171.058 where: short stacking energy: -79.445 Base-Backbone interact. energy: 0.306 local terms energy: -88.557198 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -258.990577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.990577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.990577 (E_RNA) where: Base-Base interactions energy: -174.157 where: short stacking energy: -72.522 Base-Backbone interact. energy: -0.008 local terms energy: -84.825712 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -24.670 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: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -206.492171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.492171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.492171 (E_RNA) where: Base-Base interactions energy: -125.147 where: short stacking energy: -62.687 Base-Backbone interact. energy: -0.014 local terms energy: -81.330959 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -19.900 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -180.724326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.724326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.724326 (E_RNA) where: Base-Base interactions energy: -98.098 where: short stacking energy: -52.394 Base-Backbone interact. energy: -0.051 local terms energy: -82.575621 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -104.360443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.360443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.360443 (E_RNA) where: Base-Base interactions energy: -35.081 where: short stacking energy: -35.181 Base-Backbone interact. energy: -0.198 local terms energy: -69.082121 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -9.058 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: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -96.830261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.830261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.830261 (E_RNA) where: Base-Base interactions energy: -36.446 where: short stacking energy: -30.673 Base-Backbone interact. energy: -0.195 local terms energy: -60.188808 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -13.525 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: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -92.680678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.680678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.680678 (E_RNA) where: Base-Base interactions energy: -34.266 where: short stacking energy: -34.266 Base-Backbone interact. energy: -0.244 local terms energy: -58.170014 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -106.952165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.952165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.952165 (E_RNA) where: Base-Base interactions energy: -47.806 where: short stacking energy: -27.238 Base-Backbone interact. energy: -1.598 local terms energy: -57.548171 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -91.835852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.835852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.835852 (E_RNA) where: Base-Base interactions energy: -34.912 where: short stacking energy: -30.768 Base-Backbone interact. energy: -0.051 local terms energy: -56.872936 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: 1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -89.253486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.253486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.253486 (E_RNA) where: Base-Base interactions energy: -33.595 where: short stacking energy: -17.266 Base-Backbone interact. energy: -0.241 local terms energy: -55.417840 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -271.238255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.238255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.238255 (E_RNA) where: Base-Base interactions energy: -180.093 where: short stacking energy: -78.781 Base-Backbone interact. energy: -0.001 local terms energy: -91.144015 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -8.711 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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -252.995088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.995088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.995088 (E_RNA) where: Base-Base interactions energy: -167.111 where: short stacking energy: -63.360 Base-Backbone interact. energy: -0.155 local terms energy: -85.729341 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -199.737887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.737887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.737887 (E_RNA) where: Base-Base interactions energy: -128.797 where: short stacking energy: -55.935 Base-Backbone interact. energy: -0.742 local terms energy: -70.199219 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -196.649841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.649841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.649841 (E_RNA) where: Base-Base interactions energy: -124.492 where: short stacking energy: -73.968 Base-Backbone interact. energy: -0.634 local terms energy: -71.523487 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -107.333381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.333381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.333381 (E_RNA) where: Base-Base interactions energy: -41.241 where: short stacking energy: -41.089 Base-Backbone interact. energy: -0.221 local terms energy: -65.871216 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -9.625 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -10.538 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: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -124.932778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.932778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.932778 (E_RNA) where: Base-Base interactions energy: -71.052 where: short stacking energy: -34.910 Base-Backbone interact. energy: -0.804 local terms energy: -53.076656 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -100.337674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.337674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.337674 (E_RNA) where: Base-Base interactions energy: -43.796 where: short stacking energy: -43.796 Base-Backbone interact. energy: -0.249 local terms energy: -56.293113 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -86.670284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.670284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.670284 (E_RNA) where: Base-Base interactions energy: -26.749 where: short stacking energy: -25.221 Base-Backbone interact. energy: -0.125 local terms energy: -59.796645 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -112.426691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.426691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.426691 (E_RNA) where: Base-Base interactions energy: -47.173 where: short stacking energy: -40.423 Base-Backbone interact. energy: 2.362 local terms energy: -67.616155 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -11.570 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -96.891700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.891700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.891700 (E_RNA) where: Base-Base interactions energy: -47.065 where: short stacking energy: -37.861 Base-Backbone interact. energy: -0.331 local terms energy: -49.496015 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -4.291 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -260.251915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.251915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.251915 (E_RNA) where: Base-Base interactions energy: -176.971 where: short stacking energy: -73.828 Base-Backbone interact. energy: -0.310 local terms energy: -82.970593 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -25.352 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: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -247.796472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.796472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.796472 (E_RNA) where: Base-Base interactions energy: -161.532 where: short stacking energy: -70.389 Base-Backbone interact. energy: -0.105 local terms energy: -86.159327 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -206.629708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.629708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.629708 (E_RNA) where: Base-Base interactions energy: -124.575 where: short stacking energy: -56.245 Base-Backbone interact. energy: -0.117 local terms energy: -81.938027 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -11.855 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: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -189.140069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.140069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.140069 (E_RNA) where: Base-Base interactions energy: -116.014 where: short stacking energy: -52.196 Base-Backbone interact. energy: 0.189 local terms energy: -73.314843 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -13.737 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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -120.943168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.943168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.943168 (E_RNA) where: Base-Base interactions energy: -43.982 where: short stacking energy: -35.604 Base-Backbone interact. energy: -0.249 local terms energy: -76.711612 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -9.067 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: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -148.051068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.051068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.051068 (E_RNA) where: Base-Base interactions energy: -79.271 where: short stacking energy: -42.521 Base-Backbone interact. energy: -1.141 local terms energy: -67.638744 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -96.076647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.076647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.076647 (E_RNA) where: Base-Base interactions energy: -32.733 where: short stacking energy: -32.733 Base-Backbone interact. energy: -0.016 local terms energy: -63.328132 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -89.806442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.806442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.806442 (E_RNA) where: Base-Base interactions energy: -44.746 where: short stacking energy: -34.338 Base-Backbone interact. energy: -0.203 local terms energy: -44.857210 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -8.670 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: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -81.258802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.258802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.258802 (E_RNA) where: Base-Base interactions energy: -29.082 where: short stacking energy: -24.554 Base-Backbone interact. energy: -0.268 local terms energy: -51.909213 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -76.424045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.424045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.424045 (E_RNA) where: Base-Base interactions energy: -25.816 where: short stacking energy: -20.217 Base-Backbone interact. energy: -0.171 local terms energy: -50.437376 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -0.415 tors. eta vs tors. theta energy: 1.031 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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -265.159441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.159441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.159441 (E_RNA) where: Base-Base interactions energy: -177.293 where: short stacking energy: -71.292 Base-Backbone interact. energy: -0.029 local terms energy: -87.837550 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -26.957 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: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -256.932197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.932197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.932197 (E_RNA) where: Base-Base interactions energy: -172.722 where: short stacking energy: -63.737 Base-Backbone interact. energy: -0.488 local terms energy: -83.721989 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -211.790094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.790094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.790094 (E_RNA) where: Base-Base interactions energy: -136.951 where: short stacking energy: -63.427 Base-Backbone interact. energy: -0.527 local terms energy: -74.312522 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -14.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -183.731718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.731718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.731718 (E_RNA) where: Base-Base interactions energy: -110.891 where: short stacking energy: -61.087 Base-Backbone interact. energy: -0.114 local terms energy: -72.726904 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -143.555670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.555670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.555670 (E_RNA) where: Base-Base interactions energy: -75.991 where: short stacking energy: -52.141 Base-Backbone interact. energy: -0.032 local terms energy: -67.532834 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -12.121 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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -107.986863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.986863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.986863 (E_RNA) where: Base-Base interactions energy: -41.479 where: short stacking energy: -39.869 Base-Backbone interact. energy: -0.170 local terms energy: -66.337937 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -84.617175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.617175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.617175 (E_RNA) where: Base-Base interactions energy: -30.659 where: short stacking energy: -29.854 Base-Backbone interact. energy: -0.130 local terms energy: -53.828066 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -3.570 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: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -92.862161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.862161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.862161 (E_RNA) where: Base-Base interactions energy: -34.557 where: short stacking energy: -27.152 Base-Backbone interact. energy: 1.867 local terms energy: -60.171586 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -86.954945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.954945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.954945 (E_RNA) where: Base-Base interactions energy: -29.991 where: short stacking energy: -25.086 Base-Backbone interact. energy: -0.144 local terms energy: -56.820365 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -10.383 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: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -85.564668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.564668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.564668 (E_RNA) where: Base-Base interactions energy: -25.724 where: short stacking energy: -24.367 Base-Backbone interact. energy: -0.011 local terms energy: -59.830112 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -264.918590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.918590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.918590 (E_RNA) where: Base-Base interactions energy: -174.458 where: short stacking energy: -79.881 Base-Backbone interact. energy: -0.280 local terms energy: -90.180716 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -249.667805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.667805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.667805 (E_RNA) where: Base-Base interactions energy: -164.683 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.721 local terms energy: -84.263821 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -179.103974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.103974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.103974 (E_RNA) where: Base-Base interactions energy: -104.349 where: short stacking energy: -61.868 Base-Backbone interact. energy: -0.078 local terms energy: -74.677650 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -193.086093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.086093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.086093 (E_RNA) where: Base-Base interactions energy: -113.081 where: short stacking energy: -55.336 Base-Backbone interact. energy: -0.235 local terms energy: -79.770087 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -162.536074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.536074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.536074 (E_RNA) where: Base-Base interactions energy: -83.962 where: short stacking energy: -51.079 Base-Backbone interact. energy: -0.183 local terms energy: -78.391018 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -112.020581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.020581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.020581 (E_RNA) where: Base-Base interactions energy: -42.347 where: short stacking energy: -42.347 Base-Backbone interact. energy: -0.076 local terms energy: -69.597364 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -112.706533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.706533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.706533 (E_RNA) where: Base-Base interactions energy: -56.848 where: short stacking energy: -33.931 Base-Backbone interact. energy: -1.732 local terms energy: -54.126545 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -10.069 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -5.360 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -87.661271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.661271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.661271 (E_RNA) where: Base-Base interactions energy: -32.203 where: short stacking energy: -32.203 Base-Backbone interact. energy: -0.246 local terms energy: -55.212698 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -96.637882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.637882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.637882 (E_RNA) where: Base-Base interactions energy: -50.637 where: short stacking energy: -33.010 Base-Backbone interact. energy: -0.304 local terms energy: -45.697477 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -2.099 tors. eta vs tors. theta energy: -1.922 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: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -92.026647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.026647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.026647 (E_RNA) where: Base-Base interactions energy: -38.556 where: short stacking energy: -24.834 Base-Backbone interact. energy: -0.639 local terms energy: -52.831629 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: 1.031 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: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -251.814179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.814179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.814179 (E_RNA) where: Base-Base interactions energy: -167.772 where: short stacking energy: -76.450 Base-Backbone interact. energy: -0.060 local terms energy: -83.982097 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -266.015233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.015233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.015233 (E_RNA) where: Base-Base interactions energy: -181.472 where: short stacking energy: -81.892 Base-Backbone interact. energy: -0.002 local terms energy: -84.541011 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -27.774 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: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -194.330947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.330947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.330947 (E_RNA) where: Base-Base interactions energy: -113.545 where: short stacking energy: -67.866 Base-Backbone interact. energy: -0.008 local terms energy: -80.777766 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -185.843103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.843103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.843103 (E_RNA) where: Base-Base interactions energy: -109.907 where: short stacking energy: -51.012 Base-Backbone interact. energy: -0.047 local terms energy: -75.889429 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -15.210 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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -154.777482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.777482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.777482 (E_RNA) where: Base-Base interactions energy: -84.539 where: short stacking energy: -49.463 Base-Backbone interact. energy: 0.041 local terms energy: -70.279616 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -11.764 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: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -114.967241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.967241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.967241 (E_RNA) where: Base-Base interactions energy: -59.909 where: short stacking energy: -27.314 Base-Backbone interact. energy: -0.217 local terms energy: -54.841464 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -1.427 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: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -109.397414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.397414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.397414 (E_RNA) where: Base-Base interactions energy: -53.947 where: short stacking energy: -32.216 Base-Backbone interact. energy: 0.351 local terms energy: -55.801755 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -1.133 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: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -91.574136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.574136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.574136 (E_RNA) where: Base-Base interactions energy: -38.840 where: short stacking energy: -21.286 Base-Backbone interact. energy: -0.536 local terms energy: -52.197955 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: 2.885 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: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -87.848960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.848960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.848960 (E_RNA) where: Base-Base interactions energy: -33.905 where: short stacking energy: -32.407 Base-Backbone interact. energy: -0.796 local terms energy: -53.147921 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -2.248 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: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -80.840255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.840255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.840255 (E_RNA) where: Base-Base interactions energy: -31.210 where: short stacking energy: -30.350 Base-Backbone interact. energy: 0.188 local terms energy: -49.818345 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -7.842 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: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -260.243534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.243534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.243534 (E_RNA) where: Base-Base interactions energy: -170.210 where: short stacking energy: -66.174 Base-Backbone interact. energy: -0.078 local terms energy: -89.955832 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -260.023224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.023224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.023224 (E_RNA) where: Base-Base interactions energy: -169.770 where: short stacking energy: -67.547 Base-Backbone interact. energy: -0.912 local terms energy: -89.341179 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -195.539313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.539313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.539313 (E_RNA) where: Base-Base interactions energy: -113.549 where: short stacking energy: -60.635 Base-Backbone interact. energy: -1.020 local terms energy: -80.971259 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -22.077 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: 251 Temperature: 1.050000 Total energy: -170.153391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.153391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.153391 (E_RNA) where: Base-Base interactions energy: -93.406 where: short stacking energy: -60.228 Base-Backbone interact. energy: -0.725 local terms energy: -76.022610 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -118.937445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.937445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.937445 (E_RNA) where: Base-Base interactions energy: -59.971 where: short stacking energy: -33.639 Base-Backbone interact. energy: -0.117 local terms energy: -58.849994 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -3.703 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: 251 Temperature: 1.150000 Total energy: -137.081157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.081157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.081157 (E_RNA) where: Base-Base interactions energy: -64.207 where: short stacking energy: -40.645 Base-Backbone interact. energy: -0.079 local terms energy: -72.794842 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -8.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -89.642093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.642093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.642093 (E_RNA) where: Base-Base interactions energy: -30.539 where: short stacking energy: -19.266 Base-Backbone interact. energy: -1.431 local terms energy: -57.672190 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: 1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -91.677910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.677910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.677910 (E_RNA) where: Base-Base interactions energy: -35.399 where: short stacking energy: -21.454 Base-Backbone interact. energy: -0.248 local terms energy: -56.030515 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: 1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -97.183082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.183082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.183082 (E_RNA) where: Base-Base interactions energy: -43.850 where: short stacking energy: -22.168 Base-Backbone interact. energy: -0.150 local terms energy: -53.182864 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -80.868489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.868489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.868489 (E_RNA) where: Base-Base interactions energy: -29.767 where: short stacking energy: -26.570 Base-Backbone interact. energy: 0.551 local terms energy: -51.652764 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -259.909693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.909693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.909693 (E_RNA) where: Base-Base interactions energy: -177.854 where: short stacking energy: -70.472 Base-Backbone interact. energy: -0.064 local terms energy: -81.992241 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -264.338052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.338052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.338052 (E_RNA) where: Base-Base interactions energy: -171.123 where: short stacking energy: -72.765 Base-Backbone interact. energy: -0.385 local terms energy: -92.829967 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -193.450122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.450122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.450122 (E_RNA) where: Base-Base interactions energy: -118.837 where: short stacking energy: -59.605 Base-Backbone interact. energy: 0.290 local terms energy: -74.902436 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -15.015 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: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -175.510073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.510073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.510073 (E_RNA) where: Base-Base interactions energy: -96.907 where: short stacking energy: -44.416 Base-Backbone interact. energy: -0.441 local terms energy: -78.162275 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -103.479313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.479313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.479313 (E_RNA) where: Base-Base interactions energy: -40.423 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.522 local terms energy: -62.534711 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -3.420 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: 252 Temperature: 1.150000 Total energy: -111.596147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.596147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.596147 (E_RNA) where: Base-Base interactions energy: -46.723 where: short stacking energy: -41.981 Base-Backbone interact. energy: -0.464 local terms energy: -64.408838 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -9.060 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: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -109.778368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.778368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.778368 (E_RNA) where: Base-Base interactions energy: -51.626 where: short stacking energy: -25.041 Base-Backbone interact. energy: -0.272 local terms energy: -57.880776 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -103.510480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.510480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.510480 (E_RNA) where: Base-Base interactions energy: -55.963 where: short stacking energy: -32.186 Base-Backbone interact. energy: 1.365 local terms energy: -48.912925 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -81.587786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.587786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.587786 (E_RNA) where: Base-Base interactions energy: -30.535 where: short stacking energy: -18.336 Base-Backbone interact. energy: -0.215 local terms energy: -50.838276 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -2.764 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -79.651753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.651753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.651753 (E_RNA) where: Base-Base interactions energy: -25.457 where: short stacking energy: -13.759 Base-Backbone interact. energy: -1.056 local terms energy: -53.138768 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -10.687 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: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -262.032012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.032012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.032012 (E_RNA) where: Base-Base interactions energy: -173.652 where: short stacking energy: -71.834 Base-Backbone interact. energy: -0.626 local terms energy: -87.753982 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -261.822904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.822904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.822904 (E_RNA) where: Base-Base interactions energy: -173.779 where: short stacking energy: -69.024 Base-Backbone interact. energy: -0.081 local terms energy: -87.963018 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -11.200 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -201.673791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.673791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.673791 (E_RNA) where: Base-Base interactions energy: -131.507 where: short stacking energy: -69.233 Base-Backbone interact. energy: -0.280 local terms energy: -69.887091 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -177.918123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.918123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.918123 (E_RNA) where: Base-Base interactions energy: -108.491 where: short stacking energy: -52.113 Base-Backbone interact. energy: 0.332 local terms energy: -69.759148 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -13.094 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: 253 Temperature: 1.100000 Total energy: -102.189318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.189318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.189318 (E_RNA) where: Base-Base interactions energy: -42.858 where: short stacking energy: -30.683 Base-Backbone interact. energy: 0.021 local terms energy: -59.351893 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: 2.406 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -122.206678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.206678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.206678 (E_RNA) where: Base-Base interactions energy: -54.270 where: short stacking energy: -54.270 Base-Backbone interact. energy: -1.164 local terms energy: -66.773240 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -12.355 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: 253 Temperature: 1.200000 Total energy: -89.299458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.299458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.299458 (E_RNA) where: Base-Base interactions energy: -30.514 where: short stacking energy: -17.883 Base-Backbone interact. energy: 0.742 local terms energy: -59.528030 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -0.210 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: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -78.728310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.728310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.728310 (E_RNA) where: Base-Base interactions energy: -24.577 where: short stacking energy: -18.552 Base-Backbone interact. energy: -1.148 local terms energy: -53.003263 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -8.192 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: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -91.617332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.617332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.617332 (E_RNA) where: Base-Base interactions energy: -32.472 where: short stacking energy: -32.472 Base-Backbone interact. energy: -0.890 local terms energy: -58.254684 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -83.118662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.118662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.118662 (E_RNA) where: Base-Base interactions energy: -26.627 where: short stacking energy: -26.627 Base-Backbone interact. energy: -0.066 local terms energy: -56.425722 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -3.969 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: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -266.398933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.398933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.398933 (E_RNA) where: Base-Base interactions energy: -177.596 where: short stacking energy: -77.680 Base-Backbone interact. energy: -0.359 local terms energy: -88.443420 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -262.523665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.523665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.523665 (E_RNA) where: Base-Base interactions energy: -179.003 where: short stacking energy: -72.279 Base-Backbone interact. energy: 1.252 local terms energy: -84.772879 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -190.790335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.790335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.790335 (E_RNA) where: Base-Base interactions energy: -114.593 where: short stacking energy: -54.626 Base-Backbone interact. energy: -0.181 local terms energy: -76.016032 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -16.528 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: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -184.747377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.747377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.747377 (E_RNA) where: Base-Base interactions energy: -108.295 where: short stacking energy: -58.292 Base-Backbone interact. energy: -0.029 local terms energy: -76.423369 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -103.823390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.823390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.823390 (E_RNA) where: Base-Base interactions energy: -44.739 where: short stacking energy: -40.758 Base-Backbone interact. energy: -0.009 local terms energy: -59.074625 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -105.463275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.463275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.463275 (E_RNA) where: Base-Base interactions energy: -42.214 where: short stacking energy: -38.046 Base-Backbone interact. energy: -0.101 local terms energy: -63.149104 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -101.339992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.339992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.339992 (E_RNA) where: Base-Base interactions energy: -50.952 where: short stacking energy: -29.497 Base-Backbone interact. energy: -0.330 local terms energy: -50.057254 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -88.874375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.874375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.874375 (E_RNA) where: Base-Base interactions energy: -35.782 where: short stacking energy: -12.858 Base-Backbone interact. energy: 0.718 local terms energy: -53.809719 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -9.529 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -78.577129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.577129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.577129 (E_RNA) where: Base-Base interactions energy: -25.718 where: short stacking energy: -20.189 Base-Backbone interact. energy: -0.077 local terms energy: -52.781300 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -4.939 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: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -81.400313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.400313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.400313 (E_RNA) where: Base-Base interactions energy: -32.323 where: short stacking energy: -26.956 Base-Backbone interact. energy: -0.524 local terms energy: -48.552955 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -264.120170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.120170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.120170 (E_RNA) where: Base-Base interactions energy: -183.823 where: short stacking energy: -78.585 Base-Backbone interact. energy: -0.322 local terms energy: -79.975137 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -24.606 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: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -258.069410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.069410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.069410 (E_RNA) where: Base-Base interactions energy: -178.614 where: short stacking energy: -61.601 Base-Backbone interact. energy: -0.034 local terms energy: -79.421562 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -10.479 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -181.950647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.950647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.950647 (E_RNA) where: Base-Base interactions energy: -102.624 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.307 local terms energy: -79.019399 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -190.732282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.732282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.732282 (E_RNA) where: Base-Base interactions energy: -117.127 where: short stacking energy: -65.323 Base-Backbone interact. energy: 0.345 local terms energy: -73.950453 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -104.253161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.253161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.253161 (E_RNA) where: Base-Base interactions energy: -45.536 where: short stacking energy: -41.121 Base-Backbone interact. energy: -0.120 local terms energy: -58.597875 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -9.751 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -8.397 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -110.065496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.065496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.065496 (E_RNA) where: Base-Base interactions energy: -44.016 where: short stacking energy: -38.061 Base-Backbone interact. energy: -0.120 local terms energy: -65.929120 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -96.495522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.495522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.495522 (E_RNA) where: Base-Base interactions energy: -38.995 where: short stacking energy: -38.490 Base-Backbone interact. energy: -0.114 local terms energy: -57.386529 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -101.429285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.429285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.429285 (E_RNA) where: Base-Base interactions energy: -37.376 where: short stacking energy: -31.303 Base-Backbone interact. energy: -0.038 local terms energy: -64.014443 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -87.737123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.737123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.737123 (E_RNA) where: Base-Base interactions energy: -31.111 where: short stacking energy: -29.827 Base-Backbone interact. energy: -0.042 local terms energy: -56.584205 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -80.168203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.168203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.168203 (E_RNA) where: Base-Base interactions energy: -34.322 where: short stacking energy: -24.176 Base-Backbone interact. energy: -0.169 local terms energy: -45.677090 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: 2.862 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: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -261.191785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.191785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.191785 (E_RNA) where: Base-Base interactions energy: -179.677 where: short stacking energy: -71.406 Base-Backbone interact. energy: -0.063 local terms energy: -81.451906 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -260.593230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.593230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.593230 (E_RNA) where: Base-Base interactions energy: -176.719 where: short stacking energy: -75.770 Base-Backbone interact. energy: -0.398 local terms energy: -83.475852 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -194.166935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.166935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.166935 (E_RNA) where: Base-Base interactions energy: -118.562 where: short stacking energy: -57.338 Base-Backbone interact. energy: -0.015 local terms energy: -75.589620 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -185.361075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.361075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.361075 (E_RNA) where: Base-Base interactions energy: -116.683 where: short stacking energy: -54.193 Base-Backbone interact. energy: -1.020 local terms energy: -67.658451 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -15.093 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: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -115.415627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.415627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.415627 (E_RNA) where: Base-Base interactions energy: -49.814 where: short stacking energy: -48.743 Base-Backbone interact. energy: -0.006 local terms energy: -65.595811 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -11.589 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -104.415768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.415768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.415768 (E_RNA) where: Base-Base interactions energy: -45.686 where: short stacking energy: -26.341 Base-Backbone interact. energy: -0.803 local terms energy: -57.926918 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: 0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -93.972327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.972327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.972327 (E_RNA) where: Base-Base interactions energy: -37.351 where: short stacking energy: -28.275 Base-Backbone interact. energy: -0.427 local terms energy: -56.193984 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -1.739 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: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -92.651554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.651554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.651554 (E_RNA) where: Base-Base interactions energy: -32.995 where: short stacking energy: -28.744 Base-Backbone interact. energy: 0.108 local terms energy: -59.764337 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -6.548 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -96.079223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.079223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.079223 (E_RNA) where: Base-Base interactions energy: -38.172 where: short stacking energy: -30.948 Base-Backbone interact. energy: -0.249 local terms energy: -57.658043 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -8.039 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -84.700977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.700977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.700977 (E_RNA) where: Base-Base interactions energy: -24.725 where: short stacking energy: -21.456 Base-Backbone interact. energy: -0.743 local terms energy: -59.232870 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -262.661830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.661830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.661830 (E_RNA) where: Base-Base interactions energy: -185.297 where: short stacking energy: -71.284 Base-Backbone interact. energy: 0.055 local terms energy: -77.420105 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -261.383192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.383192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.383192 (E_RNA) where: Base-Base interactions energy: -168.457 where: short stacking energy: -76.259 Base-Backbone interact. energy: 0.228 local terms energy: -93.154352 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -25.083 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: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -196.117928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.117928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.117928 (E_RNA) where: Base-Base interactions energy: -114.541 where: short stacking energy: -57.882 Base-Backbone interact. energy: -0.353 local terms energy: -81.223734 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -17.555 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: 257 Temperature: 1.050000 Total energy: -182.612617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.612617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.612617 (E_RNA) where: Base-Base interactions energy: -106.400 where: short stacking energy: -48.728 Base-Backbone interact. energy: -1.051 local terms energy: -75.162185 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -14.531 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: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -112.505061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.505061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.505061 (E_RNA) where: Base-Base interactions energy: -49.365 where: short stacking energy: -44.418 Base-Backbone interact. energy: -0.423 local terms energy: -62.716617 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -7.043 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: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -95.816556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.816556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.816556 (E_RNA) where: Base-Base interactions energy: -37.108 where: short stacking energy: -34.582 Base-Backbone interact. energy: -0.599 local terms energy: -58.109845 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -0.078 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: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -94.812437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.812437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.812437 (E_RNA) where: Base-Base interactions energy: -34.434 where: short stacking energy: -34.272 Base-Backbone interact. energy: 0.043 local terms energy: -60.420842 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -10.866 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -101.087794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.087794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.087794 (E_RNA) where: Base-Base interactions energy: -51.748 where: short stacking energy: -30.949 Base-Backbone interact. energy: -0.170 local terms energy: -49.169314 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -85.502129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.502129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.502129 (E_RNA) where: Base-Base interactions energy: -28.728 where: short stacking energy: -24.415 Base-Backbone interact. energy: -0.280 local terms energy: -56.494446 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -3.163 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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -85.757130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.757130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.757130 (E_RNA) where: Base-Base interactions energy: -21.253 where: short stacking energy: -21.253 Base-Backbone interact. energy: -0.245 local terms energy: -64.259121 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -270.231122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.231122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.231122 (E_RNA) where: Base-Base interactions energy: -174.452 where: short stacking energy: -78.928 Base-Backbone interact. energy: -0.724 local terms energy: -95.055660 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -258.466735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.466735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.466735 (E_RNA) where: Base-Base interactions energy: -176.207 where: short stacking energy: -67.202 Base-Backbone interact. energy: -0.127 local terms energy: -82.133295 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -21.547 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -206.599309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.599309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.599309 (E_RNA) where: Base-Base interactions energy: -120.086 where: short stacking energy: -68.556 Base-Backbone interact. energy: -0.169 local terms energy: -86.343898 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -191.425887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.425887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.425887 (E_RNA) where: Base-Base interactions energy: -106.961 where: short stacking energy: -57.073 Base-Backbone interact. energy: -0.618 local terms energy: -83.847214 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -19.315 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: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -119.759667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.759667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.759667 (E_RNA) where: Base-Base interactions energy: -45.400 where: short stacking energy: -45.133 Base-Backbone interact. energy: -0.278 local terms energy: -74.081016 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -97.269411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.269411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.269411 (E_RNA) where: Base-Base interactions energy: -39.102 where: short stacking energy: -34.070 Base-Backbone interact. energy: -0.056 local terms energy: -58.111477 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -94.817225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.817225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.817225 (E_RNA) where: Base-Base interactions energy: -40.034 where: short stacking energy: -21.648 Base-Backbone interact. energy: -0.621 local terms energy: -54.162516 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: 1.181 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: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -92.526272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.526272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.526272 (E_RNA) where: Base-Base interactions energy: -30.203 where: short stacking energy: -28.981 Base-Backbone interact. energy: -0.074 local terms energy: -62.249438 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -5.740 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -90.128853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.128853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.128853 (E_RNA) where: Base-Base interactions energy: -32.109 where: short stacking energy: -32.109 Base-Backbone interact. energy: -1.183 local terms energy: -56.836694 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -5.798 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: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -89.407216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.407216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.407216 (E_RNA) where: Base-Base interactions energy: -34.121 where: short stacking energy: -19.835 Base-Backbone interact. energy: -0.395 local terms energy: -54.891499 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -2.599 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: 259 Temperature: 0.900000 Total energy: -263.194396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.194396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.194396 (E_RNA) where: Base-Base interactions energy: -170.728 where: short stacking energy: -79.684 Base-Backbone interact. energy: -0.030 local terms energy: -92.437133 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -23.867 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -252.723597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.723597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.723597 (E_RNA) where: Base-Base interactions energy: -166.059 where: short stacking energy: -69.726 Base-Backbone interact. energy: -0.099 local terms energy: -86.565670 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -199.713892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.713892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.713892 (E_RNA) where: Base-Base interactions energy: -122.264 where: short stacking energy: -52.761 Base-Backbone interact. energy: -0.086 local terms energy: -77.364533 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -183.617190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.617190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.617190 (E_RNA) where: Base-Base interactions energy: -107.291 where: short stacking energy: -59.282 Base-Backbone interact. energy: -0.020 local terms energy: -76.306416 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -17.386 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: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -107.266784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.266784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.266784 (E_RNA) where: Base-Base interactions energy: -47.838 where: short stacking energy: -29.259 Base-Backbone interact. energy: -0.043 local terms energy: -59.385841 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -4.260 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -150.369161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.369161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.369161 (E_RNA) where: Base-Base interactions energy: -83.027 where: short stacking energy: -43.375 Base-Backbone interact. energy: -0.440 local terms energy: -66.902294 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -11.259 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -100.497541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.497541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.497541 (E_RNA) where: Base-Base interactions energy: -35.315 where: short stacking energy: -35.315 Base-Backbone interact. energy: -0.192 local terms energy: -64.990791 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -2.132 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: 259 Temperature: 1.250000 Total energy: -95.381747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.381747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.381747 (E_RNA) where: Base-Base interactions energy: -36.942 where: short stacking energy: -27.318 Base-Backbone interact. energy: -0.332 local terms energy: -58.107867 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -9.750 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: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -99.669669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.669669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.669669 (E_RNA) where: Base-Base interactions energy: -45.816 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.190 local terms energy: -53.663837 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -9.142 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: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -88.481681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.481681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.481681 (E_RNA) where: Base-Base interactions energy: -27.935 where: short stacking energy: -28.035 Base-Backbone interact. energy: -0.199 local terms energy: -60.347747 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -262.689943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.689943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.689943 (E_RNA) where: Base-Base interactions energy: -173.579 where: short stacking energy: -68.937 Base-Backbone interact. energy: -0.520 local terms energy: -88.590578 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -20.712 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: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -261.180174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.180174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.180174 (E_RNA) where: Base-Base interactions energy: -171.326 where: short stacking energy: -74.782 Base-Backbone interact. energy: -0.499 local terms energy: -89.355043 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -201.576421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.576421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.576421 (E_RNA) where: Base-Base interactions energy: -124.375 where: short stacking energy: -56.316 Base-Backbone interact. energy: 0.181 local terms energy: -77.382238 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -187.737275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.737275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.737275 (E_RNA) where: Base-Base interactions energy: -109.911 where: short stacking energy: -57.114 Base-Backbone interact. energy: 0.295 local terms energy: -78.120986 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -150.296809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.296809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.296809 (E_RNA) where: Base-Base interactions energy: -71.132 where: short stacking energy: -40.201 Base-Backbone interact. energy: -0.157 local terms energy: -79.008107 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -106.827017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.827017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.827017 (E_RNA) where: Base-Base interactions energy: -47.248 where: short stacking energy: -40.328 Base-Backbone interact. energy: 0.640 local terms energy: -60.219263 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -9.165 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: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -100.498725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.498725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.498725 (E_RNA) where: Base-Base interactions energy: -47.930 where: short stacking energy: -31.327 Base-Backbone interact. energy: -0.779 local terms energy: -51.789640 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -90.389544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.389544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.389544 (E_RNA) where: Base-Base interactions energy: -36.154 where: short stacking energy: -23.072 Base-Backbone interact. energy: -0.294 local terms energy: -53.942121 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -90.945952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.945952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.945952 (E_RNA) where: Base-Base interactions energy: -31.789 where: short stacking energy: -31.789 Base-Backbone interact. energy: 1.299 local terms energy: -60.456211 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -75.219220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.219220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.219220 (E_RNA) where: Base-Base interactions energy: -22.675 where: short stacking energy: -15.225 Base-Backbone interact. energy: -0.220 local terms energy: -52.323509 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: 1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -260.515631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.515631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.515631 (E_RNA) where: Base-Base interactions energy: -179.012 where: short stacking energy: -71.757 Base-Backbone interact. energy: -0.091 local terms energy: -81.412511 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -260.153824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.153824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.153824 (E_RNA) where: Base-Base interactions energy: -173.658 where: short stacking energy: -79.548 Base-Backbone interact. energy: -0.002 local terms energy: -86.494000 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -201.524839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.524839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.524839 (E_RNA) where: Base-Base interactions energy: -124.184 where: short stacking energy: -60.505 Base-Backbone interact. energy: -0.101 local terms energy: -77.238892 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -120.436260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.436260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.436260 (E_RNA) where: Base-Base interactions energy: -56.172 where: short stacking energy: -29.684 Base-Backbone interact. energy: -0.117 local terms energy: -64.148003 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -183.120118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.120118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.120118 (E_RNA) where: Base-Base interactions energy: -110.514 where: short stacking energy: -52.725 Base-Backbone interact. energy: -0.351 local terms energy: -72.255060 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -111.276625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.276625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.276625 (E_RNA) where: Base-Base interactions energy: -52.673 where: short stacking energy: -36.074 Base-Backbone interact. energy: 0.506 local terms energy: -59.109794 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -5.471 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: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -98.031176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.031176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.031176 (E_RNA) where: Base-Base interactions energy: -36.310 where: short stacking energy: -27.226 Base-Backbone interact. energy: -0.537 local terms energy: -61.184346 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -93.781517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.781517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.781517 (E_RNA) where: Base-Base interactions energy: -43.667 where: short stacking energy: -30.302 Base-Backbone interact. energy: 0.492 local terms energy: -50.606217 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -7.222 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: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -87.726362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.726362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.726362 (E_RNA) where: Base-Base interactions energy: -35.306 where: short stacking energy: -16.323 Base-Backbone interact. energy: -0.290 local terms energy: -52.130469 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: 1.785 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: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -77.096645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.096645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.096645 (E_RNA) where: Base-Base interactions energy: -25.369 where: short stacking energy: -25.369 Base-Backbone interact. energy: 0.703 local terms energy: -52.430737 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -3.304 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: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -258.592423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.592423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.592423 (E_RNA) where: Base-Base interactions energy: -167.247 where: short stacking energy: -74.171 Base-Backbone interact. energy: -0.062 local terms energy: -91.283316 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -258.384765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.384765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.384765 (E_RNA) where: Base-Base interactions energy: -168.954 where: short stacking energy: -66.403 Base-Backbone interact. energy: 0.453 local terms energy: -89.883899 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -207.764991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.764991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.764991 (E_RNA) where: Base-Base interactions energy: -131.454 where: short stacking energy: -67.023 Base-Backbone interact. energy: -0.024 local terms energy: -76.287810 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -152.237368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.237368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.237368 (E_RNA) where: Base-Base interactions energy: -94.435 where: short stacking energy: -40.687 Base-Backbone interact. energy: -0.442 local terms energy: -57.360543 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -6.844 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: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -182.293715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.293715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.293715 (E_RNA) where: Base-Base interactions energy: -106.232 where: short stacking energy: -52.683 Base-Backbone interact. energy: -0.634 local terms energy: -75.426881 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -162.014322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.014322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.014322 (E_RNA) where: Base-Base interactions energy: -84.022 where: short stacking energy: -38.940 Base-Backbone interact. energy: -0.393 local terms energy: -77.599122 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -10.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -99.063775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.063775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.063775 (E_RNA) where: Base-Base interactions energy: -46.327 where: short stacking energy: -28.138 Base-Backbone interact. energy: -0.504 local terms energy: -52.232535 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -92.088672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.088672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.088672 (E_RNA) where: Base-Base interactions energy: -35.757 where: short stacking energy: -25.003 Base-Backbone interact. energy: -0.183 local terms energy: -56.148928 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: 1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -82.883708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.883708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.883708 (E_RNA) where: Base-Base interactions energy: -27.231 where: short stacking energy: -26.601 Base-Backbone interact. energy: -0.103 local terms energy: -55.549743 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -84.091561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.091561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.091561 (E_RNA) where: Base-Base interactions energy: -27.240 where: short stacking energy: -27.240 Base-Backbone interact. energy: -0.114 local terms energy: -56.737529 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -10.166 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -254.398954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.398954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.398954 (E_RNA) where: Base-Base interactions energy: -171.217 where: short stacking energy: -65.813 Base-Backbone interact. energy: -0.481 local terms energy: -82.700703 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -267.185260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.185260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.185260 (E_RNA) where: Base-Base interactions energy: -176.851 where: short stacking energy: -75.844 Base-Backbone interact. energy: -0.223 local terms energy: -90.111159 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -27.845 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: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -213.629654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.629654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.629654 (E_RNA) where: Base-Base interactions energy: -134.193 where: short stacking energy: -62.842 Base-Backbone interact. energy: -0.158 local terms energy: -79.278558 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -11.936 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: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -198.362358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.362358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.362358 (E_RNA) where: Base-Base interactions energy: -114.875 where: short stacking energy: -56.223 Base-Backbone interact. energy: -0.794 local terms energy: -82.693375 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -21.269 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -160.494240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.494240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.494240 (E_RNA) where: Base-Base interactions energy: -92.127 where: short stacking energy: -38.112 Base-Backbone interact. energy: -0.098 local terms energy: -68.269602 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: -9.799 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: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -119.482393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.482393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.482393 (E_RNA) where: Base-Base interactions energy: -51.024 where: short stacking energy: -41.983 Base-Backbone interact. energy: -0.397 local terms energy: -68.060419 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -14.485 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: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -149.835976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.835976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.835976 (E_RNA) where: Base-Base interactions energy: -85.215 where: short stacking energy: -43.020 Base-Backbone interact. energy: -0.537 local terms energy: -64.083849 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -9.132 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -103.525430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.525430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.525430 (E_RNA) where: Base-Base interactions energy: -44.812 where: short stacking energy: -38.867 Base-Backbone interact. energy: -0.177 local terms energy: -58.536011 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -97.615248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.615248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.615248 (E_RNA) where: Base-Base interactions energy: -41.268 where: short stacking energy: -41.268 Base-Backbone interact. energy: -0.220 local terms energy: -56.127528 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -81.352652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.352652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.352652 (E_RNA) where: Base-Base interactions energy: -30.565 where: short stacking energy: -26.937 Base-Backbone interact. energy: 0.395 local terms energy: -51.183353 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -9.460 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -265.108173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.108173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.108173 (E_RNA) where: Base-Base interactions energy: -171.703 where: short stacking energy: -73.619 Base-Backbone interact. energy: -0.124 local terms energy: -93.281498 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -9.862 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: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -248.114342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.114342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.114342 (E_RNA) where: Base-Base interactions energy: -169.867 where: short stacking energy: -61.138 Base-Backbone interact. energy: -0.530 local terms energy: -77.717847 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -18.701 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: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -188.022443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.022443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.022443 (E_RNA) where: Base-Base interactions energy: -116.659 where: short stacking energy: -43.482 Base-Backbone interact. energy: -0.191 local terms energy: -71.172849 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -199.072082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.072082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.072082 (E_RNA) where: Base-Base interactions energy: -125.317 where: short stacking energy: -59.137 Base-Backbone interact. energy: -0.343 local terms energy: -73.411901 where: bonds (distance) C4'-P energy: -7.740 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -169.126751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.126751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.126751 (E_RNA) where: Base-Base interactions energy: -95.703 where: short stacking energy: -40.225 Base-Backbone interact. energy: -0.074 local terms energy: -73.350030 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -108.639119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.639119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.639119 (E_RNA) where: Base-Base interactions energy: -38.807 where: short stacking energy: -36.740 Base-Backbone interact. energy: -0.201 local terms energy: -69.630760 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -107.289122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.289122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.289122 (E_RNA) where: Base-Base interactions energy: -42.815 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.336 local terms energy: -64.138679 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -2.641 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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -87.961286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.961286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.961286 (E_RNA) where: Base-Base interactions energy: -28.501 where: short stacking energy: -22.458 Base-Backbone interact. energy: -0.386 local terms energy: -59.074287 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -90.920123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.920123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.920123 (E_RNA) where: Base-Base interactions energy: -33.247 where: short stacking energy: -31.933 Base-Backbone interact. energy: -0.145 local terms energy: -57.528652 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -80.933838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.933838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.933838 (E_RNA) where: Base-Base interactions energy: -33.253 where: short stacking energy: -26.543 Base-Backbone interact. energy: 0.685 local terms energy: -48.366314 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -6.315 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -261.703676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.703676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.703676 (E_RNA) where: Base-Base interactions energy: -177.377 where: short stacking energy: -73.218 Base-Backbone interact. energy: -0.024 local terms energy: -84.303103 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -21.343 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -215.215571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.215571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.215571 (E_RNA) where: Base-Base interactions energy: -134.279 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.274 local terms energy: -80.662230 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -12.999 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -248.827076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.827076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.827076 (E_RNA) where: Base-Base interactions energy: -171.421 where: short stacking energy: -63.000 Base-Backbone interact. energy: -0.047 local terms energy: -77.359849 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -16.924 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: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -211.122713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.122713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.122713 (E_RNA) where: Base-Base interactions energy: -137.453 where: short stacking energy: -61.961 Base-Backbone interact. energy: -0.222 local terms energy: -73.446813 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -10.446 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -161.967760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.967760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.967760 (E_RNA) where: Base-Base interactions energy: -87.477 where: short stacking energy: -37.158 Base-Backbone interact. energy: -1.012 local terms energy: -73.479217 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -128.822510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.822510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.822510 (E_RNA) where: Base-Base interactions energy: -67.736 where: short stacking energy: -43.561 Base-Backbone interact. energy: -0.180 local terms energy: -60.906829 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -6.279 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -99.872627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.872627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.872627 (E_RNA) where: Base-Base interactions energy: -44.031 where: short stacking energy: -24.051 Base-Backbone interact. energy: 0.344 local terms energy: -56.185130 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: 3.992 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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -92.398427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.398427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.398427 (E_RNA) where: Base-Base interactions energy: -32.999 where: short stacking energy: -25.938 Base-Backbone interact. energy: -0.542 local terms energy: -58.857058 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -85.355881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.355881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.355881 (E_RNA) where: Base-Base interactions energy: -23.018 where: short stacking energy: -18.014 Base-Backbone interact. energy: -0.996 local terms energy: -61.341317 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -82.220894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.220894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.220894 (E_RNA) where: Base-Base interactions energy: -26.309 where: short stacking energy: -26.309 Base-Backbone interact. energy: -0.139 local terms energy: -55.773289 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -6.841 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: 266 Temperature: 0.900000 Total energy: -255.105578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.105578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.105578 (E_RNA) where: Base-Base interactions energy: -164.534 where: short stacking energy: -67.197 Base-Backbone interact. energy: -0.009 local terms energy: -90.562844 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -14.180 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -208.163423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.163423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.163423 (E_RNA) where: Base-Base interactions energy: -125.703 where: short stacking energy: -63.732 Base-Backbone interact. energy: -0.198 local terms energy: -82.262426 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -16.521 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: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -249.220885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.220885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.220885 (E_RNA) where: Base-Base interactions energy: -168.794 where: short stacking energy: -64.610 Base-Backbone interact. energy: -0.087 local terms energy: -80.340041 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -22.531 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -201.616760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.616760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.616760 (E_RNA) where: Base-Base interactions energy: -126.195 where: short stacking energy: -59.873 Base-Backbone interact. energy: -0.229 local terms energy: -75.192460 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -16.733 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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -133.295024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.295024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.295024 (E_RNA) where: Base-Base interactions energy: -57.558 where: short stacking energy: -40.294 Base-Backbone interact. energy: -0.030 local terms energy: -75.707460 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -13.302 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -140.367298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.367298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.367298 (E_RNA) where: Base-Base interactions energy: -69.683 where: short stacking energy: -38.428 Base-Backbone interact. energy: -0.351 local terms energy: -70.333157 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -11.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -100.348599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.348599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.348599 (E_RNA) where: Base-Base interactions energy: -40.885 where: short stacking energy: -29.288 Base-Backbone interact. energy: 0.814 local terms energy: -60.277283 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -9.145 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: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -91.665286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.665286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.665286 (E_RNA) where: Base-Base interactions energy: -45.342 where: short stacking energy: -38.348 Base-Backbone interact. energy: -0.413 local terms energy: -45.910807 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -7.743 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: 3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -97.732654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.732654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.732654 (E_RNA) where: Base-Base interactions energy: -43.149 where: short stacking energy: -31.912 Base-Backbone interact. energy: 0.152 local terms energy: -54.735112 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -9.176 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -80.218840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.218840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.218840 (E_RNA) where: Base-Base interactions energy: -21.643 where: short stacking energy: -21.643 Base-Backbone interact. energy: -0.190 local terms energy: -58.385377 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -268.272284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.272284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.272284 (E_RNA) where: Base-Base interactions energy: -176.845 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.444 local terms energy: -90.982954 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -253.529769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.529769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.529769 (E_RNA) where: Base-Base interactions energy: -175.715 where: short stacking energy: -65.725 Base-Backbone interact. energy: -0.162 local terms energy: -77.653268 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -19.801 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: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -215.384120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.384120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.384120 (E_RNA) where: Base-Base interactions energy: -138.927 where: short stacking energy: -59.545 Base-Backbone interact. energy: -0.455 local terms energy: -76.002546 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -16.403 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: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -195.618099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.618099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.618099 (E_RNA) where: Base-Base interactions energy: -120.308 where: short stacking energy: -54.335 Base-Backbone interact. energy: -0.286 local terms energy: -75.024816 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -10.416 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -152.156014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.156014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.156014 (E_RNA) where: Base-Base interactions energy: -82.572 where: short stacking energy: -48.624 Base-Backbone interact. energy: -0.011 local terms energy: -69.573510 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -11.262 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: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -112.655807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.655807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.655807 (E_RNA) where: Base-Base interactions energy: -43.120 where: short stacking energy: -41.089 Base-Backbone interact. energy: -0.013 local terms energy: -69.522379 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -99.529683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.529683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.529683 (E_RNA) where: Base-Base interactions energy: -27.062 where: short stacking energy: -27.062 Base-Backbone interact. energy: -0.242 local terms energy: -72.226306 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -121.073658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.073658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.073658 (E_RNA) where: Base-Base interactions energy: -70.315 where: short stacking energy: -28.382 Base-Backbone interact. energy: -0.228 local terms energy: -50.531019 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -11.255 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -7.577 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: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -95.495549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.495549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.495549 (E_RNA) where: Base-Base interactions energy: -45.633 where: short stacking energy: -41.965 Base-Backbone interact. energy: -0.301 local terms energy: -49.561182 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -5.442 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -80.985736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.985736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.985736 (E_RNA) where: Base-Base interactions energy: -24.242 where: short stacking energy: -21.216 Base-Backbone interact. energy: -0.107 local terms energy: -56.636692 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -259.876512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.876512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.876512 (E_RNA) where: Base-Base interactions energy: -169.495 where: short stacking energy: -76.444 Base-Backbone interact. energy: -0.048 local terms energy: -90.333508 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -9.461 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: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -256.324105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.324105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.324105 (E_RNA) where: Base-Base interactions energy: -172.029 where: short stacking energy: -73.980 Base-Backbone interact. energy: -0.209 local terms energy: -84.086411 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -212.261908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.261908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.261908 (E_RNA) where: Base-Base interactions energy: -137.838 where: short stacking energy: -64.404 Base-Backbone interact. energy: -0.080 local terms energy: -74.344462 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -196.470905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.470905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.470905 (E_RNA) where: Base-Base interactions energy: -123.321 where: short stacking energy: -59.644 Base-Backbone interact. energy: -0.326 local terms energy: -72.823822 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -15.016 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -110.314566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.314566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.314566 (E_RNA) where: Base-Base interactions energy: -44.729 where: short stacking energy: -29.508 Base-Backbone interact. energy: -0.721 local terms energy: -64.864177 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -6.856 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -111.323442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.323442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.323442 (E_RNA) where: Base-Base interactions energy: -45.312 where: short stacking energy: -26.612 Base-Backbone interact. energy: -0.527 local terms energy: -65.483889 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -7.167 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -112.066291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.066291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.066291 (E_RNA) where: Base-Base interactions energy: -58.412 where: short stacking energy: -37.653 Base-Backbone interact. energy: -0.315 local terms energy: -53.339644 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -93.234024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.234024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.234024 (E_RNA) where: Base-Base interactions energy: -26.773 where: short stacking energy: -24.121 Base-Backbone interact. energy: 0.371 local terms energy: -66.832357 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -81.092351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.092351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.092351 (E_RNA) where: Base-Base interactions energy: -35.787 where: short stacking energy: -34.734 Base-Backbone interact. energy: 2.611 local terms energy: -47.916639 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -10.460 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -80.732718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.732718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.732718 (E_RNA) where: Base-Base interactions energy: -29.501 where: short stacking energy: -28.404 Base-Backbone interact. energy: -0.134 local terms energy: -51.098330 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -0.725 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: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -265.995302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.995302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.995302 (E_RNA) where: Base-Base interactions energy: -179.916 where: short stacking energy: -74.664 Base-Backbone interact. energy: -0.409 local terms energy: -85.669815 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -25.839 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: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -253.886266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.886266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.886266 (E_RNA) where: Base-Base interactions energy: -165.803 where: short stacking energy: -68.173 Base-Backbone interact. energy: 0.039 local terms energy: -88.121548 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -211.012791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.012791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.012791 (E_RNA) where: Base-Base interactions energy: -126.463 where: short stacking energy: -56.568 Base-Backbone interact. energy: -0.223 local terms energy: -84.326831 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -201.544554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.544554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.544554 (E_RNA) where: Base-Base interactions energy: -129.104 where: short stacking energy: -59.762 Base-Backbone interact. energy: -0.004 local terms energy: -72.436365 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -118.043413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.043413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.043413 (E_RNA) where: Base-Base interactions energy: -53.605 where: short stacking energy: -40.177 Base-Backbone interact. energy: -0.110 local terms energy: -64.329161 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -5.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -154.681625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.681625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.681625 (E_RNA) where: Base-Base interactions energy: -87.435 where: short stacking energy: -37.530 Base-Backbone interact. energy: 0.046 local terms energy: -67.292910 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -9.066 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -93.375111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.375111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.375111 (E_RNA) where: Base-Base interactions energy: -30.386 where: short stacking energy: -30.386 Base-Backbone interact. energy: -0.063 local terms energy: -62.925546 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -106.286630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.286630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.286630 (E_RNA) where: Base-Base interactions energy: -47.188 where: short stacking energy: -33.658 Base-Backbone interact. energy: -0.157 local terms energy: -58.941324 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -6.765 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: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -87.127238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.127238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.127238 (E_RNA) where: Base-Base interactions energy: -27.494 where: short stacking energy: -19.168 Base-Backbone interact. energy: -0.104 local terms energy: -59.528981 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -87.040360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.040360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.040360 (E_RNA) where: Base-Base interactions energy: -32.388 where: short stacking energy: -32.371 Base-Backbone interact. energy: -0.024 local terms energy: -54.627913 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -10.307 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -267.390848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.390848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.390848 (E_RNA) where: Base-Base interactions energy: -173.626 where: short stacking energy: -73.693 Base-Backbone interact. energy: -0.002 local terms energy: -93.763035 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -262.495321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.495321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.495321 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -75.884 Base-Backbone interact. energy: 0.331 local terms energy: -95.883591 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -211.087502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.087502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.087502 (E_RNA) where: Base-Base interactions energy: -127.366 where: short stacking energy: -59.690 Base-Backbone interact. energy: -1.005 local terms energy: -82.717102 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -16.735 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: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -217.210764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.210764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.210764 (E_RNA) where: Base-Base interactions energy: -130.197 where: short stacking energy: -66.475 Base-Backbone interact. energy: -0.413 local terms energy: -86.601155 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -10.463 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: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -162.400265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.400265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.400265 (E_RNA) where: Base-Base interactions energy: -92.622 where: short stacking energy: -48.369 Base-Backbone interact. energy: -0.024 local terms energy: -69.754855 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -15.156 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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -118.231645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.231645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.231645 (E_RNA) where: Base-Base interactions energy: -52.150 where: short stacking energy: -49.362 Base-Backbone interact. energy: 2.032 local terms energy: -68.113758 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -96.666971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.666971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.666971 (E_RNA) where: Base-Base interactions energy: -38.958 where: short stacking energy: -32.054 Base-Backbone interact. energy: -1.236 local terms energy: -56.473572 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -91.263241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.263241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.263241 (E_RNA) where: Base-Base interactions energy: -30.845 where: short stacking energy: -26.647 Base-Backbone interact. energy: -0.136 local terms energy: -60.282188 where: bonds (distance) C4'-P energy: -5.733 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -112.001699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.001699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.001699 (E_RNA) where: Base-Base interactions energy: -50.810 where: short stacking energy: -31.851 Base-Backbone interact. energy: -0.192 local terms energy: -60.999495 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -75.407013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.407013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.407013 (E_RNA) where: Base-Base interactions energy: -19.335 where: short stacking energy: -15.772 Base-Backbone interact. energy: -0.254 local terms energy: -55.818364 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: 2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -264.070366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.070366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.070366 (E_RNA) where: Base-Base interactions energy: -169.665 where: short stacking energy: -75.824 Base-Backbone interact. energy: -0.280 local terms energy: -94.126105 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -264.027123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.027123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.027123 (E_RNA) where: Base-Base interactions energy: -177.185 where: short stacking energy: -73.030 Base-Backbone interact. energy: -0.320 local terms energy: -86.522109 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -190.219601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.219601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.219601 (E_RNA) where: Base-Base interactions energy: -113.233 where: short stacking energy: -55.192 Base-Backbone interact. energy: -0.409 local terms energy: -76.577781 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -211.204710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.204710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.204710 (E_RNA) where: Base-Base interactions energy: -136.643 where: short stacking energy: -69.309 Base-Backbone interact. energy: -0.055 local terms energy: -74.507190 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -15.858 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -178.881239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.881239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.881239 (E_RNA) where: Base-Base interactions energy: -109.744 where: short stacking energy: -48.457 Base-Backbone interact. energy: -0.198 local terms energy: -68.939059 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -108.334986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.334986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.334986 (E_RNA) where: Base-Base interactions energy: -51.048 where: short stacking energy: -35.035 Base-Backbone interact. energy: 0.914 local terms energy: -58.201955 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -104.172543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.172543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.172543 (E_RNA) where: Base-Base interactions energy: -38.463 where: short stacking energy: -38.463 Base-Backbone interact. energy: -0.045 local terms energy: -65.664280 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -98.199966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.199966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.199966 (E_RNA) where: Base-Base interactions energy: -40.308 where: short stacking energy: -27.533 Base-Backbone interact. energy: -0.289 local terms energy: -57.602184 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -6.353 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: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -104.526278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.526278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.526278 (E_RNA) where: Base-Base interactions energy: -34.998 where: short stacking energy: -34.998 Base-Backbone interact. energy: 0.781 local terms energy: -70.308642 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -81.484906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.484906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.484906 (E_RNA) where: Base-Base interactions energy: -27.731 where: short stacking energy: -26.275 Base-Backbone interact. energy: -1.045 local terms energy: -52.708353 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -264.794439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.794439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.794439 (E_RNA) where: Base-Base interactions energy: -172.090 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.001 local terms energy: -92.703067 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -25.002 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: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -255.716613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.716613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.716613 (E_RNA) where: Base-Base interactions energy: -167.161 where: short stacking energy: -79.322 Base-Backbone interact. energy: -0.003 local terms energy: -88.552645 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -203.235845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.235845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.235845 (E_RNA) where: Base-Base interactions energy: -129.508 where: short stacking energy: -62.232 Base-Backbone interact. energy: -0.364 local terms energy: -73.364142 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -195.802369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.802369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.802369 (E_RNA) where: Base-Base interactions energy: -119.493 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.339 local terms energy: -75.970500 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -169.449533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.449533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.449533 (E_RNA) where: Base-Base interactions energy: -96.754 where: short stacking energy: -50.022 Base-Backbone interact. energy: -0.328 local terms energy: -72.368419 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -12.910 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: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -107.024089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.024089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.024089 (E_RNA) where: Base-Base interactions energy: -47.057 where: short stacking energy: -34.580 Base-Backbone interact. energy: -0.146 local terms energy: -59.820290 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -101.812576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.812576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.812576 (E_RNA) where: Base-Base interactions energy: -32.659 where: short stacking energy: -32.659 Base-Backbone interact. energy: -0.143 local terms energy: -69.010899 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -12.609 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: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -85.784976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.784976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.784976 (E_RNA) where: Base-Base interactions energy: -28.976 where: short stacking energy: -28.954 Base-Backbone interact. energy: -0.843 local terms energy: -55.965453 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -81.596412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.596412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.596412 (E_RNA) where: Base-Base interactions energy: -26.750 where: short stacking energy: -26.750 Base-Backbone interact. energy: 0.181 local terms energy: -55.027311 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -81.102784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.102784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.102784 (E_RNA) where: Base-Base interactions energy: -25.020 where: short stacking energy: -15.841 Base-Backbone interact. energy: -1.660 local terms energy: -54.422132 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: 6.392 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: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -264.968791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.968791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.968791 (E_RNA) where: Base-Base interactions energy: -169.849 where: short stacking energy: -78.859 Base-Backbone interact. energy: -0.099 local terms energy: -95.020673 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -252.947448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.947448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.947448 (E_RNA) where: Base-Base interactions energy: -169.893 where: short stacking energy: -76.127 Base-Backbone interact. energy: -0.008 local terms energy: -83.046951 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -26.291 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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -204.916299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.916299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.916299 (E_RNA) where: Base-Base interactions energy: -120.135 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.657 local terms energy: -84.124733 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -10.690 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -198.402256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.402256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.402256 (E_RNA) where: Base-Base interactions energy: -119.385 where: short stacking energy: -66.792 Base-Backbone interact. energy: -0.230 local terms energy: -78.787182 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -12.558 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: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -196.095445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.095445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.095445 (E_RNA) where: Base-Base interactions energy: -118.275 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.266 local terms energy: -77.554482 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -104.421563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.421563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.421563 (E_RNA) where: Base-Base interactions energy: -36.431 where: short stacking energy: -29.779 Base-Backbone interact. energy: -0.010 local terms energy: -67.980428 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -92.806160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.806160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.806160 (E_RNA) where: Base-Base interactions energy: -31.073 where: short stacking energy: -25.468 Base-Backbone interact. energy: -0.185 local terms energy: -61.548142 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -90.786958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.786958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.786958 (E_RNA) where: Base-Base interactions energy: -25.325 where: short stacking energy: -25.325 Base-Backbone interact. energy: -0.193 local terms energy: -65.269437 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -6.120 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: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -88.631007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.631007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.631007 (E_RNA) where: Base-Base interactions energy: -28.845 where: short stacking energy: -22.504 Base-Backbone interact. energy: -0.238 local terms energy: -59.547860 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -5.154 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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -87.060701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.060701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.060701 (E_RNA) where: Base-Base interactions energy: -25.992 where: short stacking energy: -25.992 Base-Backbone interact. energy: -0.147 local terms energy: -60.921874 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -10.773 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: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -261.279639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.279639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.279639 (E_RNA) where: Base-Base interactions energy: -172.940 where: short stacking energy: -73.679 Base-Backbone interact. energy: -0.114 local terms energy: -88.226334 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -259.315707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.315707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.315707 (E_RNA) where: Base-Base interactions energy: -176.770 where: short stacking energy: -77.381 Base-Backbone interact. energy: -0.001 local terms energy: -82.545313 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -205.319950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.319950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.319950 (E_RNA) where: Base-Base interactions energy: -125.223 where: short stacking energy: -66.699 Base-Backbone interact. energy: -0.505 local terms energy: -79.591740 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -19.028 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: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -182.904541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.904541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.904541 (E_RNA) where: Base-Base interactions energy: -109.743 where: short stacking energy: -56.698 Base-Backbone interact. energy: -0.091 local terms energy: -73.071193 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -15.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -186.070404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.070404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.070404 (E_RNA) where: Base-Base interactions energy: -108.552 where: short stacking energy: -52.498 Base-Backbone interact. energy: -0.084 local terms energy: -77.433914 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -13.539 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -101.831490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.831490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.831490 (E_RNA) where: Base-Base interactions energy: -33.984 where: short stacking energy: -33.599 Base-Backbone interact. energy: -0.091 local terms energy: -67.756691 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -112.548352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.548352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.548352 (E_RNA) where: Base-Base interactions energy: -47.525 where: short stacking energy: -26.699 Base-Backbone interact. energy: -0.535 local terms energy: -64.488525 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -8.104 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: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -94.217680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.217680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.217680 (E_RNA) where: Base-Base interactions energy: -31.864 where: short stacking energy: -30.581 Base-Backbone interact. energy: -0.153 local terms energy: -62.200694 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -8.970 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -81.697141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.697141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.697141 (E_RNA) where: Base-Base interactions energy: -22.786 where: short stacking energy: -19.566 Base-Backbone interact. energy: -0.391 local terms energy: -58.520328 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -2.723 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -89.101018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.101018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.101018 (E_RNA) where: Base-Base interactions energy: -31.709 where: short stacking energy: -25.279 Base-Backbone interact. energy: -0.161 local terms energy: -57.231250 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -10.139 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -261.536184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.536184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.536184 (E_RNA) where: Base-Base interactions energy: -178.473 where: short stacking energy: -69.974 Base-Backbone interact. energy: -0.089 local terms energy: -82.973882 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -258.011514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.011514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.011514 (E_RNA) where: Base-Base interactions energy: -180.472 where: short stacking energy: -80.279 Base-Backbone interact. energy: -0.006 local terms energy: -77.534057 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -194.705546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.705546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.705546 (E_RNA) where: Base-Base interactions energy: -116.838 where: short stacking energy: -64.010 Base-Backbone interact. energy: -0.007 local terms energy: -77.860800 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -20.522 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -166.025342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.025342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.025342 (E_RNA) where: Base-Base interactions energy: -91.120 where: short stacking energy: -54.191 Base-Backbone interact. energy: -0.011 local terms energy: -74.893610 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -13.530 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -192.138453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.138453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.138453 (E_RNA) where: Base-Base interactions energy: -121.694 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.059 local terms energy: -70.386244 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -15.468 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: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -103.515607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.515607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.515607 (E_RNA) where: Base-Base interactions energy: -40.930 where: short stacking energy: -37.105 Base-Backbone interact. energy: -0.099 local terms energy: -62.486742 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -6.356 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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -96.615969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.615969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.615969 (E_RNA) where: Base-Base interactions energy: -35.386 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.101 local terms energy: -61.128306 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -80.582229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.582229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.582229 (E_RNA) where: Base-Base interactions energy: -21.931 where: short stacking energy: -21.454 Base-Backbone interact. energy: -0.033 local terms energy: -58.618308 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -79.356950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.356950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.356950 (E_RNA) where: Base-Base interactions energy: -27.151 where: short stacking energy: -21.855 Base-Backbone interact. energy: -0.071 local terms energy: -52.135209 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -8.774 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: 0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -81.108576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.108576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.108576 (E_RNA) where: Base-Base interactions energy: -26.128 where: short stacking energy: -22.291 Base-Backbone interact. energy: 1.811 local terms energy: -56.791851 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -7.941 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: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -252.089214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.089214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.089214 (E_RNA) where: Base-Base interactions energy: -159.819 where: short stacking energy: -71.489 Base-Backbone interact. energy: -0.003 local terms energy: -92.267183 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -253.994449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.994449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.994449 (E_RNA) where: Base-Base interactions energy: -161.042 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.828 local terms energy: -92.123928 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -205.295445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.295445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.295445 (E_RNA) where: Base-Base interactions energy: -117.690 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.028 local terms energy: -87.578035 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -17.059 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: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -178.553298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.553298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.553298 (E_RNA) where: Base-Base interactions energy: -99.389 where: short stacking energy: -46.720 Base-Backbone interact. energy: 0.887 local terms energy: -80.051013 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -181.524720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.524720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.524720 (E_RNA) where: Base-Base interactions energy: -110.519 where: short stacking energy: -49.186 Base-Backbone interact. energy: -0.510 local terms energy: -70.495309 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -111.418744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.418744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.418744 (E_RNA) where: Base-Base interactions energy: -47.943 where: short stacking energy: -40.342 Base-Backbone interact. energy: -0.473 local terms energy: -63.002968 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -11.896 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -100.516652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.516652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.516652 (E_RNA) where: Base-Base interactions energy: -42.434 where: short stacking energy: -38.096 Base-Backbone interact. energy: -0.087 local terms energy: -57.995681 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -3.987 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -89.910597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.910597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.910597 (E_RNA) where: Base-Base interactions energy: -29.682 where: short stacking energy: -27.586 Base-Backbone interact. energy: -0.524 local terms energy: -59.704830 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -10.838 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -5.502 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: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -99.338952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.338952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.338952 (E_RNA) where: Base-Base interactions energy: -34.248 where: short stacking energy: -30.099 Base-Backbone interact. energy: -0.033 local terms energy: -65.058091 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -79.982747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.982747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.982747 (E_RNA) where: Base-Base interactions energy: -35.612 where: short stacking energy: -21.252 Base-Backbone interact. energy: -0.210 local terms energy: -44.161191 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -254.740510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.740510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.740510 (E_RNA) where: Base-Base interactions energy: -171.283 where: short stacking energy: -66.369 Base-Backbone interact. energy: -0.173 local terms energy: -83.284705 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -259.591251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.591251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.591251 (E_RNA) where: Base-Base interactions energy: -177.023 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.015 local terms energy: -82.553536 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -25.950 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -210.463283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.463283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.463283 (E_RNA) where: Base-Base interactions energy: -128.193 where: short stacking energy: -67.396 Base-Backbone interact. energy: -0.326 local terms energy: -81.944330 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -15.029 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -184.739063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.739063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.739063 (E_RNA) where: Base-Base interactions energy: -108.342 where: short stacking energy: -55.787 Base-Backbone interact. energy: -0.403 local terms energy: -75.994668 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -169.345340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.345340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.345340 (E_RNA) where: Base-Base interactions energy: -98.134 where: short stacking energy: -50.424 Base-Backbone interact. energy: -0.299 local terms energy: -70.911646 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -11.936 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: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -101.441369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.441369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.441369 (E_RNA) where: Base-Base interactions energy: -37.676 where: short stacking energy: -37.676 Base-Backbone interact. energy: -0.105 local terms energy: -63.660221 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -99.638236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.638236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.638236 (E_RNA) where: Base-Base interactions energy: -41.455 where: short stacking energy: -41.455 Base-Backbone interact. energy: -0.094 local terms energy: -58.089009 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -95.754393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.754393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.754393 (E_RNA) where: Base-Base interactions energy: -46.563 where: short stacking energy: -35.831 Base-Backbone interact. energy: -0.014 local terms energy: -49.177421 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -94.537812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.537812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.537812 (E_RNA) where: Base-Base interactions energy: -25.468 where: short stacking energy: -21.189 Base-Backbone interact. energy: -0.318 local terms energy: -68.751865 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -95.939039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.939039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.939039 (E_RNA) where: Base-Base interactions energy: -44.247 where: short stacking energy: -23.845 Base-Backbone interact. energy: -0.631 local terms energy: -51.061141 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -262.494761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.494761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.494761 (E_RNA) where: Base-Base interactions energy: -174.269 where: short stacking energy: -70.741 Base-Backbone interact. energy: 0.312 local terms energy: -88.538273 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -258.994351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.994351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.994351 (E_RNA) where: Base-Base interactions energy: -172.850 where: short stacking energy: -68.124 Base-Backbone interact. energy: 0.011 local terms energy: -86.155741 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -11.429 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: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -182.005028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.005028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.005028 (E_RNA) where: Base-Base interactions energy: -106.356 where: short stacking energy: -50.846 Base-Backbone interact. energy: -0.129 local terms energy: -75.520405 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -15.043 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: 278 Temperature: 1.050000 Total energy: -190.993359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.993359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.993359 (E_RNA) where: Base-Base interactions energy: -108.339 where: short stacking energy: -55.301 Base-Backbone interact. energy: -0.366 local terms energy: -82.288551 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -16.760 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -170.763414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.763414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.763414 (E_RNA) where: Base-Base interactions energy: -103.210 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.565 local terms energy: -66.988270 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -11.902 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: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -98.955809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.955809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.955809 (E_RNA) where: Base-Base interactions energy: -39.933 where: short stacking energy: -29.395 Base-Backbone interact. energy: -0.006 local terms energy: -59.016988 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -109.000795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.000795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.000795 (E_RNA) where: Base-Base interactions energy: -57.064 where: short stacking energy: -30.724 Base-Backbone interact. energy: -0.468 local terms energy: -51.468751 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -10.187 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -96.698665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.698665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.698665 (E_RNA) where: Base-Base interactions energy: -39.772 where: short stacking energy: -25.740 Base-Backbone interact. energy: -0.177 local terms energy: -56.749543 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: 2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -84.967451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.967451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.967451 (E_RNA) where: Base-Base interactions energy: -31.085 where: short stacking energy: -22.250 Base-Backbone interact. energy: -1.065 local terms energy: -52.817633 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -91.089857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.089857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.089857 (E_RNA) where: Base-Base interactions energy: -28.074 where: short stacking energy: -28.074 Base-Backbone interact. energy: -0.042 local terms energy: -62.973974 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -256.519985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.519985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.519985 (E_RNA) where: Base-Base interactions energy: -174.170 where: short stacking energy: -69.631 Base-Backbone interact. energy: -0.031 local terms energy: -82.318170 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -7.443 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: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -253.655690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.655690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.655690 (E_RNA) where: Base-Base interactions energy: -172.588 where: short stacking energy: -67.403 Base-Backbone interact. energy: -0.030 local terms energy: -81.037327 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -207.889789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.889789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.889789 (E_RNA) where: Base-Base interactions energy: -140.986 where: short stacking energy: -63.412 Base-Backbone interact. energy: -0.179 local terms energy: -66.725029 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -15.849 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: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -185.151943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.151943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.151943 (E_RNA) where: Base-Base interactions energy: -104.584 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.447 local terms energy: -80.121338 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -144.260427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.260427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.260427 (E_RNA) where: Base-Base interactions energy: -86.379 where: short stacking energy: -52.709 Base-Backbone interact. energy: -0.299 local terms energy: -57.582704 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -7.514 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: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -110.446548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.446548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.446548 (E_RNA) where: Base-Base interactions energy: -38.674 where: short stacking energy: -36.255 Base-Backbone interact. energy: -0.378 local terms energy: -71.394355 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -125.645414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.645414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.645414 (E_RNA) where: Base-Base interactions energy: -63.092 where: short stacking energy: -35.680 Base-Backbone interact. energy: -0.029 local terms energy: -62.524746 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -7.866 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: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -83.633465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.633465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.633465 (E_RNA) where: Base-Base interactions energy: -27.163 where: short stacking energy: -22.809 Base-Backbone interact. energy: -0.877 local terms energy: -55.593952 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -9.571 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -4.365 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: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -93.794546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.794546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.794546 (E_RNA) where: Base-Base interactions energy: -30.902 where: short stacking energy: -31.402 Base-Backbone interact. energy: -0.125 local terms energy: -62.767987 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -76.843374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.843374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.843374 (E_RNA) where: Base-Base interactions energy: -34.232 where: short stacking energy: -34.232 Base-Backbone interact. energy: -0.024 local terms energy: -42.587305 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -10.108 flat angles C4'-P-C4' energy: -7.578 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -7.534 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: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -258.493145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.493145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.493145 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -71.228 Base-Backbone interact. energy: -0.166 local terms energy: -91.163687 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -255.790111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.790111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.790111 (E_RNA) where: Base-Base interactions energy: -169.945 where: short stacking energy: -65.160 Base-Backbone interact. energy: -0.024 local terms energy: -85.820930 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -200.003552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.003552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.003552 (E_RNA) where: Base-Base interactions energy: -128.094 where: short stacking energy: -59.198 Base-Backbone interact. energy: -0.066 local terms energy: -71.844045 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -199.077056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.077056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.077056 (E_RNA) where: Base-Base interactions energy: -126.176 where: short stacking energy: -52.607 Base-Backbone interact. energy: -0.840 local terms energy: -72.060707 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -13.692 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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -110.797203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.797203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.797203 (E_RNA) where: Base-Base interactions energy: -46.237 where: short stacking energy: -34.472 Base-Backbone interact. energy: 0.064 local terms energy: -64.624287 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -149.772789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.772789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.772789 (E_RNA) where: Base-Base interactions energy: -85.327 where: short stacking energy: -34.904 Base-Backbone interact. energy: -0.110 local terms energy: -64.335957 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -96.090454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.090454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.090454 (E_RNA) where: Base-Base interactions energy: -31.635 where: short stacking energy: -31.133 Base-Backbone interact. energy: -0.238 local terms energy: -64.217385 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -89.492803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.492803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.492803 (E_RNA) where: Base-Base interactions energy: -41.220 where: short stacking energy: -21.991 Base-Backbone interact. energy: 0.346 local terms energy: -48.618657 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -11.105 flat angles C4'-P-C4' energy: -10.454 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -77.716196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.716196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.716196 (E_RNA) where: Base-Base interactions energy: -26.735 where: short stacking energy: -24.193 Base-Backbone interact. energy: -0.402 local terms energy: -50.579716 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -76.355979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.355979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.355979 (E_RNA) where: Base-Base interactions energy: -31.655 where: short stacking energy: -27.399 Base-Backbone interact. energy: 2.498 local terms energy: -47.199010 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -6.794 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -258.041572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.041572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.041572 (E_RNA) where: Base-Base interactions energy: -164.372 where: short stacking energy: -73.695 Base-Backbone interact. energy: -0.286 local terms energy: -93.382780 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -12.730 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: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -252.076655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.076655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.076655 (E_RNA) where: Base-Base interactions energy: -166.794 where: short stacking energy: -67.903 Base-Backbone interact. energy: -0.685 local terms energy: -84.597935 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -212.589335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.589335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.589335 (E_RNA) where: Base-Base interactions energy: -140.986 where: short stacking energy: -63.680 Base-Backbone interact. energy: -0.119 local terms energy: -71.484808 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -10.452 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -174.351947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.351947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.351947 (E_RNA) where: Base-Base interactions energy: -104.516 where: short stacking energy: -48.660 Base-Backbone interact. energy: -0.238 local terms energy: -69.597346 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -103.309954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.309954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.309954 (E_RNA) where: Base-Base interactions energy: -35.050 where: short stacking energy: -28.777 Base-Backbone interact. energy: -0.269 local terms energy: -67.990978 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -93.143414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.143414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.143414 (E_RNA) where: Base-Base interactions energy: -34.102 where: short stacking energy: -34.102 Base-Backbone interact. energy: -0.196 local terms energy: -58.845604 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -101.351663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.351663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.351663 (E_RNA) where: Base-Base interactions energy: -50.482 where: short stacking energy: -40.584 Base-Backbone interact. energy: -0.562 local terms energy: -50.307203 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -2.719 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -92.269856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.269856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.269856 (E_RNA) where: Base-Base interactions energy: -42.357 where: short stacking energy: -23.497 Base-Backbone interact. energy: -0.476 local terms energy: -49.437272 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: 0.144 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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -90.861354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.861354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.861354 (E_RNA) where: Base-Base interactions energy: -31.860 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.557 local terms energy: -58.444642 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: 0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -86.779890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.779890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.779890 (E_RNA) where: Base-Base interactions energy: -30.914 where: short stacking energy: -30.914 Base-Backbone interact. energy: 0.157 local terms energy: -56.023131 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -6.395 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -268.533711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.533711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.533711 (E_RNA) where: Base-Base interactions energy: -175.718 where: short stacking energy: -77.344 Base-Backbone interact. energy: -0.002 local terms energy: -92.813787 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -271.997242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.997242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.997242 (E_RNA) where: Base-Base interactions energy: -185.185 where: short stacking energy: -80.025 Base-Backbone interact. energy: -0.075 local terms energy: -86.737053 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -24.472 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: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -213.848248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.848248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.848248 (E_RNA) where: Base-Base interactions energy: -137.324 where: short stacking energy: -65.866 Base-Backbone interact. energy: -0.643 local terms energy: -75.880806 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -183.954870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.954870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.954870 (E_RNA) where: Base-Base interactions energy: -102.250 where: short stacking energy: -50.449 Base-Backbone interact. energy: -0.138 local terms energy: -81.567344 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -122.702068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.702068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.702068 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.207 local terms energy: -74.956714 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -11.509 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: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -102.921279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.921279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.921279 (E_RNA) where: Base-Base interactions energy: -42.079 where: short stacking energy: -31.482 Base-Backbone interact. energy: -0.290 local terms energy: -60.552613 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -10.014 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -1.038 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: 282 Temperature: 1.200000 Total energy: -96.148255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.148255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.148255 (E_RNA) where: Base-Base interactions energy: -35.631 where: short stacking energy: -33.462 Base-Backbone interact. energy: -0.104 local terms energy: -60.412989 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -104.264964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.264964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.264964 (E_RNA) where: Base-Base interactions energy: -47.034 where: short stacking energy: -30.799 Base-Backbone interact. energy: -0.224 local terms energy: -57.007057 where: bonds (distance) C4'-P energy: -7.581 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -86.911584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.911584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.911584 (E_RNA) where: Base-Base interactions energy: -28.265 where: short stacking energy: -27.449 Base-Backbone interact. energy: -0.541 local terms energy: -58.105051 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -83.990970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.990970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.990970 (E_RNA) where: Base-Base interactions energy: -28.799 where: short stacking energy: -23.020 Base-Backbone interact. energy: 0.359 local terms energy: -55.550977 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -266.935590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.935590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.935590 (E_RNA) where: Base-Base interactions energy: -172.297 where: short stacking energy: -78.562 Base-Backbone interact. energy: -0.050 local terms energy: -94.587926 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -259.652904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.652904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.652904 (E_RNA) where: Base-Base interactions energy: -178.807 where: short stacking energy: -78.403 Base-Backbone interact. energy: -0.010 local terms energy: -80.836015 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -202.657521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.657521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.657521 (E_RNA) where: Base-Base interactions energy: -123.731 where: short stacking energy: -55.147 Base-Backbone interact. energy: -0.701 local terms energy: -78.225884 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -171.482456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.482456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.482456 (E_RNA) where: Base-Base interactions energy: -108.415 where: short stacking energy: -54.705 Base-Backbone interact. energy: -0.434 local terms energy: -62.633463 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -12.102 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -145.985899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.985899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.985899 (E_RNA) where: Base-Base interactions energy: -75.013 where: short stacking energy: -41.095 Base-Backbone interact. energy: -1.568 local terms energy: -69.405245 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -8.906 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: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -108.885584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.885584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.885584 (E_RNA) where: Base-Base interactions energy: -46.815 where: short stacking energy: -38.108 Base-Backbone interact. energy: 2.684 local terms energy: -64.754689 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -100.982852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.982852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.982852 (E_RNA) where: Base-Base interactions energy: -37.902 where: short stacking energy: -32.390 Base-Backbone interact. energy: -0.046 local terms energy: -63.035114 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -97.952358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.952358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.952358 (E_RNA) where: Base-Base interactions energy: -31.909 where: short stacking energy: -31.909 Base-Backbone interact. energy: -0.155 local terms energy: -65.888077 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -93.943069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.943069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.943069 (E_RNA) where: Base-Base interactions energy: -29.341 where: short stacking energy: -29.341 Base-Backbone interact. energy: -0.112 local terms energy: -64.489590 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -78.877181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.877181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.877181 (E_RNA) where: Base-Base interactions energy: -28.216 where: short stacking energy: -27.350 Base-Backbone interact. energy: 0.349 local terms energy: -51.009723 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -264.987662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.987662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.987662 (E_RNA) where: Base-Base interactions energy: -178.350 where: short stacking energy: -72.743 Base-Backbone interact. energy: -0.007 local terms energy: -86.630420 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -258.320942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.320942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.320942 (E_RNA) where: Base-Base interactions energy: -162.222 where: short stacking energy: -77.506 Base-Backbone interact. energy: -0.002 local terms energy: -96.096542 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -204.397804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.397804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.397804 (E_RNA) where: Base-Base interactions energy: -120.080 where: short stacking energy: -64.927 Base-Backbone interact. energy: -0.383 local terms energy: -83.934803 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -173.728874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.728874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.728874 (E_RNA) where: Base-Base interactions energy: -105.928 where: short stacking energy: -50.649 Base-Backbone interact. energy: -0.528 local terms energy: -67.272785 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -138.888084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.888084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.888084 (E_RNA) where: Base-Base interactions energy: -76.079 where: short stacking energy: -45.447 Base-Backbone interact. energy: -0.790 local terms energy: -62.019153 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -4.609 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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -108.498579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.498579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.498579 (E_RNA) where: Base-Base interactions energy: -43.640 where: short stacking energy: -35.723 Base-Backbone interact. energy: 0.531 local terms energy: -65.389410 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -6.045 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: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -117.274944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.274944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.274944 (E_RNA) where: Base-Base interactions energy: -63.015 where: short stacking energy: -33.390 Base-Backbone interact. energy: -0.221 local terms energy: -54.038838 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -11.241 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: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -104.232172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.232172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.232172 (E_RNA) where: Base-Base interactions energy: -46.118 where: short stacking energy: -46.118 Base-Backbone interact. energy: -0.152 local terms energy: -57.962501 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -10.510 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -93.526734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.526734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.526734 (E_RNA) where: Base-Base interactions energy: -38.164 where: short stacking energy: -38.164 Base-Backbone interact. energy: -0.152 local terms energy: -55.210321 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -5.269 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: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -99.264660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.264660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.264660 (E_RNA) where: Base-Base interactions energy: -41.025 where: short stacking energy: -41.025 Base-Backbone interact. energy: -0.046 local terms energy: -58.193781 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -260.316411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.316411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.316411 (E_RNA) where: Base-Base interactions energy: -171.479 where: short stacking energy: -73.112 Base-Backbone interact. energy: -0.004 local terms energy: -88.833579 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -24.406 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: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -258.058399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.058399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.058399 (E_RNA) where: Base-Base interactions energy: -172.600 where: short stacking energy: -71.263 Base-Backbone interact. energy: 0.028 local terms energy: -85.486350 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -200.129831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.129831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.129831 (E_RNA) where: Base-Base interactions energy: -112.756 where: short stacking energy: -63.992 Base-Backbone interact. energy: -0.359 local terms energy: -87.014552 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -185.317409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.317409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.317409 (E_RNA) where: Base-Base interactions energy: -110.133 where: short stacking energy: -61.403 Base-Backbone interact. energy: -0.047 local terms energy: -75.137136 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -104.721117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.721117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.721117 (E_RNA) where: Base-Base interactions energy: -44.117 where: short stacking energy: -35.655 Base-Backbone interact. energy: -0.211 local terms energy: -60.393625 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -2.967 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -112.118741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.118741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.118741 (E_RNA) where: Base-Base interactions energy: -51.475 where: short stacking energy: -37.782 Base-Backbone interact. energy: -0.017 local terms energy: -60.627069 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -98.387158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.387158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.387158 (E_RNA) where: Base-Base interactions energy: -36.097 where: short stacking energy: -36.097 Base-Backbone interact. energy: -0.116 local terms energy: -62.173883 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -88.216126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.216126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.216126 (E_RNA) where: Base-Base interactions energy: -31.614 where: short stacking energy: -26.909 Base-Backbone interact. energy: -0.275 local terms energy: -56.327169 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -5.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -88.613133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.613133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.613133 (E_RNA) where: Base-Base interactions energy: -27.192 where: short stacking energy: -17.467 Base-Backbone interact. energy: -0.803 local terms energy: -60.617828 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -2.714 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: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -79.183925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.183925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.183925 (E_RNA) where: Base-Base interactions energy: -28.285 where: short stacking energy: -28.082 Base-Backbone interact. energy: 0.010 local terms energy: -50.908576 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -2.891 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: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -265.697579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.697579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.697579 (E_RNA) where: Base-Base interactions energy: -180.940 where: short stacking energy: -77.746 Base-Backbone interact. energy: 0.134 local terms energy: -84.890851 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -21.372 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: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -262.845041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.845041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.845041 (E_RNA) where: Base-Base interactions energy: -175.325 where: short stacking energy: -72.460 Base-Backbone interact. energy: -0.043 local terms energy: -87.477315 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -203.842382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.842382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.842382 (E_RNA) where: Base-Base interactions energy: -119.874 where: short stacking energy: -59.947 Base-Backbone interact. energy: -0.195 local terms energy: -83.773702 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -188.916360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.916360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.916360 (E_RNA) where: Base-Base interactions energy: -104.956 where: short stacking energy: -59.993 Base-Backbone interact. energy: -1.099 local terms energy: -82.861521 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -118.571002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.571002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.571002 (E_RNA) where: Base-Base interactions energy: -51.541 where: short stacking energy: -44.624 Base-Backbone interact. energy: -0.077 local terms energy: -66.953404 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -107.466185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.466185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.466185 (E_RNA) where: Base-Base interactions energy: -50.552 where: short stacking energy: -16.146 Base-Backbone interact. energy: -0.561 local terms energy: -56.353526 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -10.906 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -118.704120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.704120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.704120 (E_RNA) where: Base-Base interactions energy: -59.887 where: short stacking energy: -47.210 Base-Backbone interact. energy: -0.207 local terms energy: -58.609589 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -87.785559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.785559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.785559 (E_RNA) where: Base-Base interactions energy: -30.217 where: short stacking energy: -14.288 Base-Backbone interact. energy: 0.574 local terms energy: -58.142944 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -86.890354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.890354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.890354 (E_RNA) where: Base-Base interactions energy: -29.247 where: short stacking energy: -22.230 Base-Backbone interact. energy: -0.057 local terms energy: -57.586210 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -82.453570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.453570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.453570 (E_RNA) where: Base-Base interactions energy: -35.883 where: short stacking energy: -25.831 Base-Backbone interact. energy: 0.165 local terms energy: -46.734763 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -7.064 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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -261.902646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.902646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.902646 (E_RNA) where: Base-Base interactions energy: -177.949 where: short stacking energy: -72.270 Base-Backbone interact. energy: -0.005 local terms energy: -83.947730 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -256.242240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.242240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.242240 (E_RNA) where: Base-Base interactions energy: -171.162 where: short stacking energy: -67.534 Base-Backbone interact. energy: -0.117 local terms energy: -84.962972 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -205.954906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.954906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.954906 (E_RNA) where: Base-Base interactions energy: -123.881 where: short stacking energy: -67.367 Base-Backbone interact. energy: -1.029 local terms energy: -81.045665 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -17.786 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: 287 Temperature: 1.050000 Total energy: -183.169502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.169502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.169502 (E_RNA) where: Base-Base interactions energy: -113.666 where: short stacking energy: -52.347 Base-Backbone interact. energy: -0.825 local terms energy: -68.678628 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -125.776475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.776475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.776475 (E_RNA) where: Base-Base interactions energy: -62.655 where: short stacking energy: -40.061 Base-Backbone interact. energy: 2.276 local terms energy: -65.397356 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -108.462362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.462362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.462362 (E_RNA) where: Base-Base interactions energy: -45.938 where: short stacking energy: -36.267 Base-Backbone interact. energy: 0.039 local terms energy: -62.562463 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -7.189 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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -98.685913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.685913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685913 (E_RNA) where: Base-Base interactions energy: -37.038 where: short stacking energy: -23.634 Base-Backbone interact. energy: 0.621 local terms energy: -62.269182 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -5.235 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: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -91.350178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.350178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.350178 (E_RNA) where: Base-Base interactions energy: -39.347 where: short stacking energy: -25.242 Base-Backbone interact. energy: -0.296 local terms energy: -51.707458 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -8.949 flat angles P-C4'-P energy: -9.077 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -84.768884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.768884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.768884 (E_RNA) where: Base-Base interactions energy: -35.387 where: short stacking energy: -33.136 Base-Backbone interact. energy: -0.278 local terms energy: -49.104752 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -0.931 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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -77.195465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.195465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.195465 (E_RNA) where: Base-Base interactions energy: -18.849 where: short stacking energy: -17.360 Base-Backbone interact. energy: -0.043 local terms energy: -58.302970 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -267.428965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.428965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.428965 (E_RNA) where: Base-Base interactions energy: -172.974 where: short stacking energy: -75.790 Base-Backbone interact. energy: -0.291 local terms energy: -94.164473 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -25.694 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: 288 Temperature: 0.950000 Total energy: -246.803942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.803942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.803942 (E_RNA) where: Base-Base interactions energy: -154.769 where: short stacking energy: -75.537 Base-Backbone interact. energy: -0.914 local terms energy: -91.120236 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -23.831 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -194.604824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.604824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.604824 (E_RNA) where: Base-Base interactions energy: -121.873 where: short stacking energy: -48.092 Base-Backbone interact. energy: -0.141 local terms energy: -72.590955 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -13.378 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: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -197.280062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.280062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.280062 (E_RNA) where: Base-Base interactions energy: -126.292 where: short stacking energy: -55.792 Base-Backbone interact. energy: -0.388 local terms energy: -70.600161 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -14.363 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: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -120.436083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.436083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.436083 (E_RNA) where: Base-Base interactions energy: -51.308 where: short stacking energy: -49.985 Base-Backbone interact. energy: -0.113 local terms energy: -69.015682 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -120.082201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.082201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.082201 (E_RNA) where: Base-Base interactions energy: -58.697 where: short stacking energy: -28.938 Base-Backbone interact. energy: -0.102 local terms energy: -61.283158 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -98.689113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.689113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.689113 (E_RNA) where: Base-Base interactions energy: -37.239 where: short stacking energy: -28.426 Base-Backbone interact. energy: -0.164 local terms energy: -61.286366 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -92.839433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.839433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.839433 (E_RNA) where: Base-Base interactions energy: -32.335 where: short stacking energy: -30.062 Base-Backbone interact. energy: -0.404 local terms energy: -60.101040 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -89.866929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.866929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.866929 (E_RNA) where: Base-Base interactions energy: -29.299 where: short stacking energy: -28.551 Base-Backbone interact. energy: 3.980 local terms energy: -64.548459 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -6.658 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -89.045875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.045875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.045875 (E_RNA) where: Base-Base interactions energy: -30.461 where: short stacking energy: -25.893 Base-Backbone interact. energy: -1.532 local terms energy: -57.052504 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -1.847 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: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -266.089530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.089530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.089530 (E_RNA) where: Base-Base interactions energy: -184.636 where: short stacking energy: -80.330 Base-Backbone interact. energy: -0.191 local terms energy: -81.263020 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -260.552407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.552407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.552407 (E_RNA) where: Base-Base interactions energy: -171.462 where: short stacking energy: -72.871 Base-Backbone interact. energy: -0.011 local terms energy: -89.079601 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -13.593 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: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -200.901130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.901130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.901130 (E_RNA) where: Base-Base interactions energy: -117.138 where: short stacking energy: -48.714 Base-Backbone interact. energy: -0.535 local terms energy: -83.228021 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -16.933 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: 289 Temperature: 1.050000 Total energy: -194.565489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.565489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.565489 (E_RNA) where: Base-Base interactions energy: -113.056 where: short stacking energy: -57.974 Base-Backbone interact. energy: -0.161 local terms energy: -81.348267 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -113.407227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.407227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.407227 (E_RNA) where: Base-Base interactions energy: -45.931 where: short stacking energy: -43.259 Base-Backbone interact. energy: 0.875 local terms energy: -68.351720 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -107.712081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.712081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.712081 (E_RNA) where: Base-Base interactions energy: -51.626 where: short stacking energy: -30.588 Base-Backbone interact. energy: 1.970 local terms energy: -58.056391 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -100.914894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.914894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.914894 (E_RNA) where: Base-Base interactions energy: -41.851 where: short stacking energy: -32.924 Base-Backbone interact. energy: -0.484 local terms energy: -58.580143 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -101.288718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.288718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.288718 (E_RNA) where: Base-Base interactions energy: -36.033 where: short stacking energy: -33.143 Base-Backbone interact. energy: -1.006 local terms energy: -64.250352 where: bonds (distance) C4'-P energy: -9.744 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -88.689616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.689616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.689616 (E_RNA) where: Base-Base interactions energy: -28.765 where: short stacking energy: -28.175 Base-Backbone interact. energy: -0.241 local terms energy: -59.683714 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -79.213658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.213658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.213658 (E_RNA) where: Base-Base interactions energy: -29.936 where: short stacking energy: -23.447 Base-Backbone interact. energy: -0.454 local terms energy: -48.824005 where: bonds (distance) C4'-P energy: -6.515 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -1.618 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: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -258.548742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.548742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.548742 (E_RNA) where: Base-Base interactions energy: -164.262 where: short stacking energy: -71.470 Base-Backbone interact. energy: -0.340 local terms energy: -93.946270 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -13.006 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: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -256.000868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.000868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.000868 (E_RNA) where: Base-Base interactions energy: -168.032 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.077 local terms energy: -87.891845 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -188.741635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.741635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.741635 (E_RNA) where: Base-Base interactions energy: -113.351 where: short stacking energy: -54.236 Base-Backbone interact. energy: 1.101 local terms energy: -76.492129 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -194.425405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.425405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.425405 (E_RNA) where: Base-Base interactions energy: -114.894 where: short stacking energy: -56.954 Base-Backbone interact. energy: -0.595 local terms energy: -78.936980 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -122.580924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.580924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.580924 (E_RNA) where: Base-Base interactions energy: -59.777 where: short stacking energy: -42.668 Base-Backbone interact. energy: -0.145 local terms energy: -62.658133 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -9.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -118.522743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.522743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.522743 (E_RNA) where: Base-Base interactions energy: -60.365 where: short stacking energy: -47.649 Base-Backbone interact. energy: -0.236 local terms energy: -57.922004 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -111.726422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.726422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.726422 (E_RNA) where: Base-Base interactions energy: -42.193 where: short stacking energy: -40.458 Base-Backbone interact. energy: -0.001 local terms energy: -69.532949 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -7.764 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: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -119.064741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.064741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.064741 (E_RNA) where: Base-Base interactions energy: -55.101 where: short stacking energy: -41.215 Base-Backbone interact. energy: -0.465 local terms energy: -63.498126 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -86.800309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.800309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.800309 (E_RNA) where: Base-Base interactions energy: -37.172 where: short stacking energy: -16.304 Base-Backbone interact. energy: 0.450 local terms energy: -50.078494 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: 1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -84.726558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.726558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.726558 (E_RNA) where: Base-Base interactions energy: -28.048 where: short stacking energy: -28.048 Base-Backbone interact. energy: 0.982 local terms energy: -57.660965 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -2.174 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -267.835470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.835470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.835470 (E_RNA) where: Base-Base interactions energy: -182.290 where: short stacking energy: -76.062 Base-Backbone interact. energy: -0.009 local terms energy: -85.536400 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -261.801118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.801118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.801118 (E_RNA) where: Base-Base interactions energy: -175.414 where: short stacking energy: -83.189 Base-Backbone interact. energy: -0.037 local terms energy: -86.350589 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -25.727 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -197.150725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.150725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.150725 (E_RNA) where: Base-Base interactions energy: -113.642 where: short stacking energy: -66.288 Base-Backbone interact. energy: -0.094 local terms energy: -83.414420 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -12.260 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: 291 Temperature: 1.050000 Total energy: -189.330274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.330274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.330274 (E_RNA) where: Base-Base interactions energy: -111.681 where: short stacking energy: -60.831 Base-Backbone interact. energy: -0.093 local terms energy: -77.556179 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -130.423322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.423322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.423322 (E_RNA) where: Base-Base interactions energy: -80.549 where: short stacking energy: -34.647 Base-Backbone interact. energy: -0.083 local terms energy: -49.791422 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -5.611 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: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -127.337843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.337843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.337843 (E_RNA) where: Base-Base interactions energy: -70.690 where: short stacking energy: -34.363 Base-Backbone interact. energy: -0.059 local terms energy: -56.589262 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -102.519771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.519771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.519771 (E_RNA) where: Base-Base interactions energy: -36.311 where: short stacking energy: -33.732 Base-Backbone interact. energy: -0.076 local terms energy: -66.133103 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -10.221 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: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -98.001177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.001177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.001177 (E_RNA) where: Base-Base interactions energy: -41.474 where: short stacking energy: -29.664 Base-Backbone interact. energy: 0.098 local terms energy: -56.625235 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -99.842485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.842485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.842485 (E_RNA) where: Base-Base interactions energy: -47.675 where: short stacking energy: -23.151 Base-Backbone interact. energy: -0.673 local terms energy: -51.494154 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -7.831 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: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -76.126097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.126097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.126097 (E_RNA) where: Base-Base interactions energy: -27.719 where: short stacking energy: -25.973 Base-Backbone interact. energy: 0.089 local terms energy: -48.496165 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: 2.941 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: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -261.360042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.360042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.360042 (E_RNA) where: Base-Base interactions energy: -171.518 where: short stacking energy: -78.009 Base-Backbone interact. energy: -0.015 local terms energy: -89.827556 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -265.592423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.592423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.592423 (E_RNA) where: Base-Base interactions energy: -176.803 where: short stacking energy: -77.682 Base-Backbone interact. energy: -0.005 local terms energy: -88.785031 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -196.700969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.700969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.700969 (E_RNA) where: Base-Base interactions energy: -115.562 where: short stacking energy: -63.875 Base-Backbone interact. energy: -0.075 local terms energy: -81.063772 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -10.683 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -179.578455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.578455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.578455 (E_RNA) where: Base-Base interactions energy: -102.566 where: short stacking energy: -56.290 Base-Backbone interact. energy: -0.779 local terms energy: -76.233269 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -142.192063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.192063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.192063 (E_RNA) where: Base-Base interactions energy: -75.801 where: short stacking energy: -37.808 Base-Backbone interact. energy: -0.515 local terms energy: -65.875680 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -9.783 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: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -113.036598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.036598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.036598 (E_RNA) where: Base-Base interactions energy: -52.404 where: short stacking energy: -42.481 Base-Backbone interact. energy: -0.106 local terms energy: -60.526416 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -107.103151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.103151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.103151 (E_RNA) where: Base-Base interactions energy: -42.574 where: short stacking energy: -38.063 Base-Backbone interact. energy: -0.235 local terms energy: -64.294106 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -8.631 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -90.972048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.972048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.972048 (E_RNA) where: Base-Base interactions energy: -37.585 where: short stacking energy: -32.081 Base-Backbone interact. energy: 2.332 local terms energy: -55.718963 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -10.083 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: -4.123 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -96.990074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.990074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.990074 (E_RNA) where: Base-Base interactions energy: -41.543 where: short stacking energy: -26.777 Base-Backbone interact. energy: -0.886 local terms energy: -54.560660 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -99.171453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.171453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.171453 (E_RNA) where: Base-Base interactions energy: -48.750 where: short stacking energy: -22.882 Base-Backbone interact. energy: -0.414 local terms energy: -50.007631 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -257.729036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.729036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.729036 (E_RNA) where: Base-Base interactions energy: -166.102 where: short stacking energy: -76.516 Base-Backbone interact. energy: -0.274 local terms energy: -91.352770 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -27.228 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: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -252.592403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.592403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.592403 (E_RNA) where: Base-Base interactions energy: -169.406 where: short stacking energy: -65.957 Base-Backbone interact. energy: -0.054 local terms energy: -83.132476 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -10.731 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: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -195.592747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.592747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.592747 (E_RNA) where: Base-Base interactions energy: -116.363 where: short stacking energy: -55.923 Base-Backbone interact. energy: -0.773 local terms energy: -78.456487 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -182.095824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.095824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.095824 (E_RNA) where: Base-Base interactions energy: -105.245 where: short stacking energy: -57.595 Base-Backbone interact. energy: -0.203 local terms energy: -76.647685 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -16.358 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: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -156.466247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.466247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.466247 (E_RNA) where: Base-Base interactions energy: -83.615 where: short stacking energy: -55.927 Base-Backbone interact. energy: -0.146 local terms energy: -72.704614 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -102.689973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.689973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.689973 (E_RNA) where: Base-Base interactions energy: -40.277 where: short stacking energy: -37.218 Base-Backbone interact. energy: -0.591 local terms energy: -61.822322 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -10.438 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: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -109.859764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.859764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.859764 (E_RNA) where: Base-Base interactions energy: -55.161 where: short stacking energy: -31.212 Base-Backbone interact. energy: -0.316 local terms energy: -54.382689 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -4.691 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: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -91.529605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.529605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.529605 (E_RNA) where: Base-Base interactions energy: -31.068 where: short stacking energy: -28.986 Base-Backbone interact. energy: 1.351 local terms energy: -61.812165 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -12.100 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -84.455954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.455954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.455954 (E_RNA) where: Base-Base interactions energy: -41.282 where: short stacking energy: -29.699 Base-Backbone interact. energy: 1.131 local terms energy: -44.304198 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -1.663 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -100.190176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.190176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.190176 (E_RNA) where: Base-Base interactions energy: -47.642 where: short stacking energy: -31.070 Base-Backbone interact. energy: -0.252 local terms energy: -52.296913 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -0.824 tors. eta vs tors. theta energy: -7.157 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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -262.562288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.562288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.562288 (E_RNA) where: Base-Base interactions energy: -175.084 where: short stacking energy: -71.616 Base-Backbone interact. energy: 0.073 local terms energy: -87.550786 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -25.583 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -257.968312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.968312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.968312 (E_RNA) where: Base-Base interactions energy: -177.536 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.022 local terms energy: -80.409880 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -10.242 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -23.412 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -183.400634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.400634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.400634 (E_RNA) where: Base-Base interactions energy: -108.048 where: short stacking energy: -40.899 Base-Backbone interact. energy: -0.347 local terms energy: -75.005920 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -13.718 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: 294 Temperature: 1.050000 Total energy: -169.041630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.041630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.041630 (E_RNA) where: Base-Base interactions energy: -93.885 where: short stacking energy: -52.430 Base-Backbone interact. energy: -0.011 local terms energy: -75.145868 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -16.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -159.262905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.262905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.262905 (E_RNA) where: Base-Base interactions energy: -97.832 where: short stacking energy: -53.144 Base-Backbone interact. energy: -0.042 local terms energy: -61.388877 where: bonds (distance) C4'-P energy: -8.204 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -136.248022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.248022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.248022 (E_RNA) where: Base-Base interactions energy: -61.747 where: short stacking energy: -25.865 Base-Backbone interact. energy: -0.339 local terms energy: -74.161809 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -10.856 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: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -104.173478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.173478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.173478 (E_RNA) where: Base-Base interactions energy: -41.449 where: short stacking energy: -30.869 Base-Backbone interact. energy: -0.161 local terms energy: -62.563433 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -4.098 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -83.114343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.114343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.114343 (E_RNA) where: Base-Base interactions energy: -28.185 where: short stacking energy: -26.678 Base-Backbone interact. energy: -0.885 local terms energy: -54.044176 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -100.406936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.406936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.406936 (E_RNA) where: Base-Base interactions energy: -50.865 where: short stacking energy: -28.466 Base-Backbone interact. energy: -0.586 local terms energy: -48.956064 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -8.834 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -1.364 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: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -86.758564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.758564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.758564 (E_RNA) where: Base-Base interactions energy: -32.250 where: short stacking energy: -27.887 Base-Backbone interact. energy: -0.036 local terms energy: -54.472928 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -10.337 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: 1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -264.110750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.110750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.110750 (E_RNA) where: Base-Base interactions energy: -177.726 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.491 local terms energy: -85.894183 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -27.218 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -252.078984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.078984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.078984 (E_RNA) where: Base-Base interactions energy: -171.378 where: short stacking energy: -61.987 Base-Backbone interact. energy: -0.064 local terms energy: -80.636327 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -179.610406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.610406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.610406 (E_RNA) where: Base-Base interactions energy: -101.072 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.576 local terms energy: -77.962983 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -14.917 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: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -138.305158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.305158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.305158 (E_RNA) where: Base-Base interactions energy: -68.935 where: short stacking energy: -37.481 Base-Backbone interact. energy: -0.692 local terms energy: -68.678687 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -176.065388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.065388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.065388 (E_RNA) where: Base-Base interactions energy: -103.380 where: short stacking energy: -53.829 Base-Backbone interact. energy: -0.981 local terms energy: -71.704649 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -12.036 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -139.920266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.920266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.920266 (E_RNA) where: Base-Base interactions energy: -79.211 where: short stacking energy: -48.052 Base-Backbone interact. energy: -1.116 local terms energy: -59.592471 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -99.783497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.783497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.783497 (E_RNA) where: Base-Base interactions energy: -47.940 where: short stacking energy: -47.203 Base-Backbone interact. energy: 0.108 local terms energy: -51.952127 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -88.520348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.520348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.520348 (E_RNA) where: Base-Base interactions energy: -25.020 where: short stacking energy: -24.570 Base-Backbone interact. energy: -0.382 local terms energy: -63.118223 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -14.880 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: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -82.723369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.723369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.723369 (E_RNA) where: Base-Base interactions energy: -28.082 where: short stacking energy: -19.682 Base-Backbone interact. energy: -0.417 local terms energy: -54.224820 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -0.104 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: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -82.125204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.125204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.125204 (E_RNA) where: Base-Base interactions energy: -34.485 where: short stacking energy: -20.203 Base-Backbone interact. energy: -0.057 local terms energy: -47.582746 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -266.352154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.352154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.352154 (E_RNA) where: Base-Base interactions energy: -175.432 where: short stacking energy: -76.072 Base-Backbone interact. energy: -0.002 local terms energy: -90.917693 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -26.598 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: 296 Temperature: 0.950000 Total energy: -262.100939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.100939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.100939 (E_RNA) where: Base-Base interactions energy: -178.229 where: short stacking energy: -71.928 Base-Backbone interact. energy: -0.109 local terms energy: -83.762503 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -135.250809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.250809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.250809 (E_RNA) where: Base-Base interactions energy: -65.765 where: short stacking energy: -38.325 Base-Backbone interact. energy: -1.299 local terms energy: -68.187180 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -176.680851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.680851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.680851 (E_RNA) where: Base-Base interactions energy: -98.645 where: short stacking energy: -57.410 Base-Backbone interact. energy: -0.174 local terms energy: -77.861780 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -158.337139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.337139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.337139 (E_RNA) where: Base-Base interactions energy: -87.218 where: short stacking energy: -44.710 Base-Backbone interact. energy: -0.055 local terms energy: -71.064514 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -176.421090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.421090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.421090 (E_RNA) where: Base-Base interactions energy: -103.792 where: short stacking energy: -50.349 Base-Backbone interact. energy: -0.816 local terms energy: -71.813033 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -13.555 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: 296 Temperature: 1.200000 Total energy: -90.685018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.685018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.685018 (E_RNA) where: Base-Base interactions energy: -36.201 where: short stacking energy: -35.766 Base-Backbone interact. energy: -0.177 local terms energy: -54.306222 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -97.525500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.525500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.525500 (E_RNA) where: Base-Base interactions energy: -36.549 where: short stacking energy: -24.786 Base-Backbone interact. energy: -0.029 local terms energy: -60.947092 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -2.286 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: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -84.708851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.708851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.708851 (E_RNA) where: Base-Base interactions energy: -30.700 where: short stacking energy: -16.140 Base-Backbone interact. energy: -0.095 local terms energy: -53.913770 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -14.390 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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -89.899863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.899863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.899863 (E_RNA) where: Base-Base interactions energy: -31.685 where: short stacking energy: -27.881 Base-Backbone interact. energy: -0.326 local terms energy: -57.889193 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: 0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -272.313836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.313836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.313836 (E_RNA) where: Base-Base interactions energy: -180.143 where: short stacking energy: -77.224 Base-Backbone interact. energy: -0.323 local terms energy: -91.847756 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -253.486826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.486826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.486826 (E_RNA) where: Base-Base interactions energy: -169.640 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.011 local terms energy: -83.835781 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -143.453833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.453833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.453833 (E_RNA) where: Base-Base interactions energy: -79.701 where: short stacking energy: -35.718 Base-Backbone interact. energy: -0.587 local terms energy: -63.166094 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -181.155124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.155124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.155124 (E_RNA) where: Base-Base interactions energy: -103.041 where: short stacking energy: -55.799 Base-Backbone interact. energy: -0.438 local terms energy: -77.676500 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -160.096562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.096562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.096562 (E_RNA) where: Base-Base interactions energy: -94.935 where: short stacking energy: -62.878 Base-Backbone interact. energy: -0.007 local terms energy: -65.154553 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -13.046 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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -191.250962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.250962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.250962 (E_RNA) where: Base-Base interactions energy: -118.688 where: short stacking energy: -55.912 Base-Backbone interact. energy: -2.073 local terms energy: -70.490028 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -100.277582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.277582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.277582 (E_RNA) where: Base-Base interactions energy: -45.061 where: short stacking energy: -40.396 Base-Backbone interact. energy: -0.308 local terms energy: -54.908800 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -88.271687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.271687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.271687 (E_RNA) where: Base-Base interactions energy: -36.582 where: short stacking energy: -36.582 Base-Backbone interact. energy: -0.134 local terms energy: -51.556033 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -10.104 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -80.341298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.341298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.341298 (E_RNA) where: Base-Base interactions energy: -24.557 where: short stacking energy: -21.399 Base-Backbone interact. energy: -0.120 local terms energy: -55.664164 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -9.307 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -90.360725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.360725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.360725 (E_RNA) where: Base-Base interactions energy: -40.282 where: short stacking energy: -24.896 Base-Backbone interact. energy: 0.423 local terms energy: -50.501890 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -266.123754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.123754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.123754 (E_RNA) where: Base-Base interactions energy: -175.366 where: short stacking energy: -75.440 Base-Backbone interact. energy: -0.008 local terms energy: -90.750608 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -253.987125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.987125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.987125 (E_RNA) where: Base-Base interactions energy: -168.452 where: short stacking energy: -69.332 Base-Backbone interact. energy: -0.153 local terms energy: -85.382346 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -184.595179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.595179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.595179 (E_RNA) where: Base-Base interactions energy: -118.796 where: short stacking energy: -54.155 Base-Backbone interact. energy: 1.191 local terms energy: -66.990495 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -9.407 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: 298 Temperature: 1.050000 Total energy: -158.170867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.170867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.170867 (E_RNA) where: Base-Base interactions energy: -99.024 where: short stacking energy: -42.125 Base-Backbone interact. energy: -0.207 local terms energy: -58.939207 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -167.607915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.607915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.607915 (E_RNA) where: Base-Base interactions energy: -91.879 where: short stacking energy: -43.530 Base-Backbone interact. energy: -0.410 local terms energy: -75.318596 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -132.579773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.579773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.579773 (E_RNA) where: Base-Base interactions energy: -61.831 where: short stacking energy: -35.968 Base-Backbone interact. energy: -0.116 local terms energy: -70.632078 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -11.748 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: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -99.376894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.376894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.376894 (E_RNA) where: Base-Base interactions energy: -47.377 where: short stacking energy: -23.407 Base-Backbone interact. energy: -0.803 local terms energy: -51.197631 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -9.086 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -92.795966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.795966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.795966 (E_RNA) where: Base-Base interactions energy: -36.796 where: short stacking energy: -36.796 Base-Backbone interact. energy: -0.082 local terms energy: -55.917860 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -3.815 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: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -94.561289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.561289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.561289 (E_RNA) where: Base-Base interactions energy: -43.668 where: short stacking energy: -22.894 Base-Backbone interact. energy: -0.396 local terms energy: -50.497519 where: bonds (distance) C4'-P energy: -7.409 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -76.823119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.823119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.823119 (E_RNA) where: Base-Base interactions energy: -24.577 where: short stacking energy: -23.362 Base-Backbone interact. energy: -0.218 local terms energy: -52.028292 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: 1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -262.778410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.778410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.778410 (E_RNA) where: Base-Base interactions energy: -174.759 where: short stacking energy: -74.398 Base-Backbone interact. energy: 0.117 local terms energy: -88.136873 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -257.405681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.405681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.405681 (E_RNA) where: Base-Base interactions energy: -171.652 where: short stacking energy: -63.554 Base-Backbone interact. energy: -0.022 local terms energy: -85.731444 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -196.557714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.557714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.557714 (E_RNA) where: Base-Base interactions energy: -116.145 where: short stacking energy: -52.723 Base-Backbone interact. energy: -0.442 local terms energy: -79.970438 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -12.964 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: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -189.359579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.359579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.359579 (E_RNA) where: Base-Base interactions energy: -111.308 where: short stacking energy: -62.083 Base-Backbone interact. energy: -0.125 local terms energy: -77.926565 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -19.657 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -141.167200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.167200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.167200 (E_RNA) where: Base-Base interactions energy: -72.194 where: short stacking energy: -38.174 Base-Backbone interact. energy: -0.194 local terms energy: -68.779243 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -10.150 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: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -108.656355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.656355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.656355 (E_RNA) where: Base-Base interactions energy: -48.249 where: short stacking energy: -39.909 Base-Backbone interact. energy: -1.310 local terms energy: -59.097384 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -9.617 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -6.754 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: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -101.035329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.035329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.035329 (E_RNA) where: Base-Base interactions energy: -39.801 where: short stacking energy: -25.365 Base-Backbone interact. energy: -0.514 local terms energy: -60.720888 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -12.717 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: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -104.965663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.965663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.965663 (E_RNA) where: Base-Base interactions energy: -44.338 where: short stacking energy: -29.117 Base-Backbone interact. energy: -0.126 local terms energy: -60.502182 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -9.451 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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -86.995261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.995261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.995261 (E_RNA) where: Base-Base interactions energy: -30.443 where: short stacking energy: -19.974 Base-Backbone interact. energy: -0.245 local terms energy: -56.307215 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: 0.922 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -71.790598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.790598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.790598 (E_RNA) where: Base-Base interactions energy: -18.144 where: short stacking energy: -18.748 Base-Backbone interact. energy: -0.593 local terms energy: -53.053300 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: 5.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -257.634245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.634245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.634245 (E_RNA) where: Base-Base interactions energy: -170.488 where: short stacking energy: -68.392 Base-Backbone interact. energy: -0.162 local terms energy: -86.983794 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -24.427 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -256.987145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.987145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.987145 (E_RNA) where: Base-Base interactions energy: -166.361 where: short stacking energy: -75.421 Base-Backbone interact. energy: -0.458 local terms energy: -90.167459 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -196.436271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.436271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.436271 (E_RNA) where: Base-Base interactions energy: -113.979 where: short stacking energy: -58.999 Base-Backbone interact. energy: -0.019 local terms energy: -82.438286 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -19.973 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: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -188.588727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.588727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.588727 (E_RNA) where: Base-Base interactions energy: -111.919 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.014 local terms energy: -76.655647 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -107.086702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.086702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.086702 (E_RNA) where: Base-Base interactions energy: -42.196 where: short stacking energy: -42.196 Base-Backbone interact. energy: -0.217 local terms energy: -64.674347 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -7.909 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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -97.287299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.287299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.287299 (E_RNA) where: Base-Base interactions energy: -46.854 where: short stacking energy: -29.103 Base-Backbone interact. energy: -0.219 local terms energy: -50.214196 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -105.868847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.868847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.868847 (E_RNA) where: Base-Base interactions energy: -59.582 where: short stacking energy: -31.940 Base-Backbone interact. energy: -0.676 local terms energy: -45.611091 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: 1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -95.935991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.935991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.935991 (E_RNA) where: Base-Base interactions energy: -38.350 where: short stacking energy: -30.226 Base-Backbone interact. energy: 0.195 local terms energy: -57.780275 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -89.150646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.150646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.150646 (E_RNA) where: Base-Base interactions energy: -35.554 where: short stacking energy: -15.618 Base-Backbone interact. energy: -0.170 local terms energy: -53.427090 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: 3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -79.444503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.444503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.444503 (E_RNA) where: Base-Base interactions energy: -35.737 where: short stacking energy: -32.513 Base-Backbone interact. energy: -0.238 local terms energy: -43.469764 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -7.555 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -253.757359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.757359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.757359 (E_RNA) where: Base-Base interactions energy: -167.368 where: short stacking energy: -72.567 Base-Backbone interact. energy: -0.269 local terms energy: -86.121011 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -22.905 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: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -259.719018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.719018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.719018 (E_RNA) where: Base-Base interactions energy: -168.645 where: short stacking energy: -75.221 Base-Backbone interact. energy: -0.014 local terms energy: -91.059458 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -25.367 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: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -191.793236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.793236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.793236 (E_RNA) where: Base-Base interactions energy: -114.229 where: short stacking energy: -56.647 Base-Backbone interact. energy: -0.065 local terms energy: -77.499065 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -185.237379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.237379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.237379 (E_RNA) where: Base-Base interactions energy: -112.186 where: short stacking energy: -60.135 Base-Backbone interact. energy: -0.213 local terms energy: -72.838157 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -11.281 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: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -113.888130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.888130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.888130 (E_RNA) where: Base-Base interactions energy: -43.839 where: short stacking energy: -41.596 Base-Backbone interact. energy: -0.205 local terms energy: -69.844878 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -8.075 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -115.955336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.955336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.955336 (E_RNA) where: Base-Base interactions energy: -48.750 where: short stacking energy: -45.589 Base-Backbone interact. energy: -0.031 local terms energy: -67.174079 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -113.774706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.774706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.774706 (E_RNA) where: Base-Base interactions energy: -50.539 where: short stacking energy: -43.142 Base-Backbone interact. energy: -0.928 local terms energy: -62.308234 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -9.485 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -97.639015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.639015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.639015 (E_RNA) where: Base-Base interactions energy: -36.339 where: short stacking energy: -24.863 Base-Backbone interact. energy: -0.036 local terms energy: -61.264480 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -0.623 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: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -83.634744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.634744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.634744 (E_RNA) where: Base-Base interactions energy: -26.937 where: short stacking energy: -25.157 Base-Backbone interact. energy: -0.230 local terms energy: -56.467465 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -10.676 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: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -88.927084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.927084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.927084 (E_RNA) where: Base-Base interactions energy: -44.569 where: short stacking energy: -40.810 Base-Backbone interact. energy: -0.165 local terms energy: -44.193243 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -7.444 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -263.688223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.688223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.688223 (E_RNA) where: Base-Base interactions energy: -173.347 where: short stacking energy: -84.768 Base-Backbone interact. energy: -0.038 local terms energy: -90.303007 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -253.248407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.248407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.248407 (E_RNA) where: Base-Base interactions energy: -169.109 where: short stacking energy: -67.366 Base-Backbone interact. energy: -0.099 local terms energy: -84.040958 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -25.390 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -198.856919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.856919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.856919 (E_RNA) where: Base-Base interactions energy: -120.283 where: short stacking energy: -65.248 Base-Backbone interact. energy: -0.041 local terms energy: -78.532727 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -185.214637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.214637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.214637 (E_RNA) where: Base-Base interactions energy: -111.015 where: short stacking energy: -48.588 Base-Backbone interact. energy: -0.748 local terms energy: -73.451963 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -101.746349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.746349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.746349 (E_RNA) where: Base-Base interactions energy: -39.122 where: short stacking energy: -39.108 Base-Backbone interact. energy: -0.018 local terms energy: -62.606454 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -6.840 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -104.341133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.341133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341133 (E_RNA) where: Base-Base interactions energy: -34.731 where: short stacking energy: -34.731 Base-Backbone interact. energy: -0.029 local terms energy: -69.580933 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -8.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -105.739104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.739104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.739104 (E_RNA) where: Base-Base interactions energy: -41.183 where: short stacking energy: -32.924 Base-Backbone interact. energy: 1.101 local terms energy: -65.657497 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -8.424 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -95.247184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.247184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.247184 (E_RNA) where: Base-Base interactions energy: -36.391 where: short stacking energy: -23.172 Base-Backbone interact. energy: -0.254 local terms energy: -58.602318 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -2.878 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: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -95.288347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.288347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.288347 (E_RNA) where: Base-Base interactions energy: -48.818 where: short stacking energy: -40.640 Base-Backbone interact. energy: 1.128 local terms energy: -47.597578 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -7.082 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -87.841990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.841990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.841990 (E_RNA) where: Base-Base interactions energy: -37.356 where: short stacking energy: -33.181 Base-Backbone interact. energy: -0.684 local terms energy: -49.802119 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -2.148 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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -265.668069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.668069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.668069 (E_RNA) where: Base-Base interactions energy: -178.226 where: short stacking energy: -79.289 Base-Backbone interact. energy: -0.007 local terms energy: -87.435064 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -7.895 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -203.842822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.842822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.842822 (E_RNA) where: Base-Base interactions energy: -117.997 where: short stacking energy: -67.567 Base-Backbone interact. energy: -0.405 local terms energy: -85.440915 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -250.524461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.524461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.524461 (E_RNA) where: Base-Base interactions energy: -162.700 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.182 local terms energy: -87.643010 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -10.707 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: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -193.920307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.920307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.920307 (E_RNA) where: Base-Base interactions energy: -112.578 where: short stacking energy: -56.977 Base-Backbone interact. energy: 1.196 local terms energy: -82.537739 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -15.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -120.227482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.227482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.227482 (E_RNA) where: Base-Base interactions energy: -52.029 where: short stacking energy: -38.691 Base-Backbone interact. energy: 0.640 local terms energy: -68.838449 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -6.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -92.539611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.539611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.539611 (E_RNA) where: Base-Base interactions energy: -33.316 where: short stacking energy: -33.316 Base-Backbone interact. energy: -0.319 local terms energy: -58.904195 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -91.594327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.594327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.594327 (E_RNA) where: Base-Base interactions energy: -33.706 where: short stacking energy: -22.809 Base-Backbone interact. energy: -0.151 local terms energy: -57.737961 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -94.567455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.567455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.567455 (E_RNA) where: Base-Base interactions energy: -30.352 where: short stacking energy: -21.575 Base-Backbone interact. energy: -0.870 local terms energy: -63.345349 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -104.415247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.415247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.415247 (E_RNA) where: Base-Base interactions energy: -50.696 where: short stacking energy: -15.292 Base-Backbone interact. energy: -0.182 local terms energy: -53.536469 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -13.308 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: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -96.354256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.354256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.354256 (E_RNA) where: Base-Base interactions energy: -38.365 where: short stacking energy: -30.214 Base-Backbone interact. energy: -0.485 local terms energy: -57.504161 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -3.729 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: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -264.072896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.072896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.072896 (E_RNA) where: Base-Base interactions energy: -182.429 where: short stacking energy: -76.290 Base-Backbone interact. energy: -0.004 local terms energy: -81.639979 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -206.467629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.467629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.467629 (E_RNA) where: Base-Base interactions energy: -117.990 where: short stacking energy: -60.680 Base-Backbone interact. energy: -1.661 local terms energy: -86.816293 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -11.172 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: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -244.886587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.886587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.886587 (E_RNA) where: Base-Base interactions energy: -159.139 where: short stacking energy: -72.604 Base-Backbone interact. energy: -0.566 local terms energy: -85.181528 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -176.379409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.379409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.379409 (E_RNA) where: Base-Base interactions energy: -104.280 where: short stacking energy: -53.591 Base-Backbone interact. energy: -0.249 local terms energy: -71.850613 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -13.026 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -133.615227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.615227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.615227 (E_RNA) where: Base-Base interactions energy: -65.569 where: short stacking energy: -50.310 Base-Backbone interact. energy: -0.123 local terms energy: -67.923102 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -9.921 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: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -108.836650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.836650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.836650 (E_RNA) where: Base-Base interactions energy: -43.936 where: short stacking energy: -36.026 Base-Backbone interact. energy: -0.168 local terms energy: -64.732327 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -5.918 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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -101.103091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.103091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.103091 (E_RNA) where: Base-Base interactions energy: -41.396 where: short stacking energy: -41.396 Base-Backbone interact. energy: -0.376 local terms energy: -59.331047 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -6.647 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: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -92.282679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.282679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.282679 (E_RNA) where: Base-Base interactions energy: -26.828 where: short stacking energy: -26.828 Base-Backbone interact. energy: -0.148 local terms energy: -65.307029 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -6.326 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: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -85.789241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.789241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.789241 (E_RNA) where: Base-Base interactions energy: -35.933 where: short stacking energy: -29.354 Base-Backbone interact. energy: -1.375 local terms energy: -48.481433 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -3.363 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: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -87.275473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.275473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.275473 (E_RNA) where: Base-Base interactions energy: -40.477 where: short stacking energy: -21.426 Base-Backbone interact. energy: 0.657 local terms energy: -47.455849 where: bonds (distance) C4'-P energy: -8.962 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -262.964840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.964840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.964840 (E_RNA) where: Base-Base interactions energy: -179.686 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.047 local terms energy: -83.231175 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -252.475004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.475004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.475004 (E_RNA) where: Base-Base interactions energy: -176.069 where: short stacking energy: -63.150 Base-Backbone interact. energy: -0.749 local terms energy: -75.657003 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -194.363681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.363681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.363681 (E_RNA) where: Base-Base interactions energy: -114.625 where: short stacking energy: -52.605 Base-Backbone interact. energy: -0.540 local terms energy: -79.199264 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -171.864813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.864813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.864813 (E_RNA) where: Base-Base interactions energy: -93.818 where: short stacking energy: -59.057 Base-Backbone interact. energy: -0.209 local terms energy: -77.837550 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -16.057 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -119.147274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.147274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.147274 (E_RNA) where: Base-Base interactions energy: -46.718 where: short stacking energy: -43.829 Base-Backbone interact. energy: -0.068 local terms energy: -72.361261 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -105.369571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.369571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.369571 (E_RNA) where: Base-Base interactions energy: -40.212 where: short stacking energy: -25.180 Base-Backbone interact. energy: -0.237 local terms energy: -64.921048 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -98.888944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.888944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.888944 (E_RNA) where: Base-Base interactions energy: -35.413 where: short stacking energy: -33.784 Base-Backbone interact. energy: -0.013 local terms energy: -63.463243 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -102.873257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.873257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.873257 (E_RNA) where: Base-Base interactions energy: -46.684 where: short stacking energy: -33.257 Base-Backbone interact. energy: -0.022 local terms energy: -56.167078 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -7.278 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: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -107.937328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.937328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.937328 (E_RNA) where: Base-Base interactions energy: -41.458 where: short stacking energy: -32.518 Base-Backbone interact. energy: -0.106 local terms energy: -66.373920 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -86.844798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.844798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.844798 (E_RNA) where: Base-Base interactions energy: -32.261 where: short stacking energy: -28.009 Base-Backbone interact. energy: -0.538 local terms energy: -54.045455 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: 1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -258.669478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.669478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.669478 (E_RNA) where: Base-Base interactions energy: -168.357 where: short stacking energy: -66.400 Base-Backbone interact. energy: -0.113 local terms energy: -90.199917 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -14.756 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: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -262.750299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.750299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.750299 (E_RNA) where: Base-Base interactions energy: -173.551 where: short stacking energy: -74.155 Base-Backbone interact. energy: -0.043 local terms energy: -89.156664 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -190.623285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.623285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.623285 (E_RNA) where: Base-Base interactions energy: -112.219 where: short stacking energy: -60.138 Base-Backbone interact. energy: -0.774 local terms energy: -77.630207 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -187.349752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.349752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.349752 (E_RNA) where: Base-Base interactions energy: -113.055 where: short stacking energy: -58.223 Base-Backbone interact. energy: -0.345 local terms energy: -73.949605 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -96.966816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.966816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.966816 (E_RNA) where: Base-Base interactions energy: -38.605 where: short stacking energy: -28.669 Base-Backbone interact. energy: -0.616 local terms energy: -57.745999 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -7.954 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: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -105.911744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.911744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.911744 (E_RNA) where: Base-Base interactions energy: -36.067 where: short stacking energy: -34.998 Base-Backbone interact. energy: -0.129 local terms energy: -69.716115 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -112.278532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.278532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.278532 (E_RNA) where: Base-Base interactions energy: -51.868 where: short stacking energy: -50.415 Base-Backbone interact. energy: -0.298 local terms energy: -60.112751 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -6.838 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: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -106.079180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.079180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.079180 (E_RNA) where: Base-Base interactions energy: -41.267 where: short stacking energy: -36.936 Base-Backbone interact. energy: -0.023 local terms energy: -64.789434 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -86.758935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.758935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.758935 (E_RNA) where: Base-Base interactions energy: -17.758 where: short stacking energy: -17.630 Base-Backbone interact. energy: -1.153 local terms energy: -67.848353 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -89.124846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.124846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.124846 (E_RNA) where: Base-Base interactions energy: -31.036 where: short stacking energy: -21.045 Base-Backbone interact. energy: -0.530 local terms energy: -57.558924 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -11.340 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: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -254.007356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.007356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.007356 (E_RNA) where: Base-Base interactions energy: -160.641 where: short stacking energy: -71.509 Base-Backbone interact. energy: -0.494 local terms energy: -92.872024 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -27.134 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -257.464786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.464786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.464786 (E_RNA) where: Base-Base interactions energy: -174.279 where: short stacking energy: -77.500 Base-Backbone interact. energy: -0.006 local terms energy: -83.178981 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -26.048 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: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -190.775037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.775037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.775037 (E_RNA) where: Base-Base interactions energy: -112.411 where: short stacking energy: -60.012 Base-Backbone interact. energy: -0.294 local terms energy: -78.069647 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -131.686035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.686035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.686035 (E_RNA) where: Base-Base interactions energy: -71.751 where: short stacking energy: -44.722 Base-Backbone interact. energy: 1.437 local terms energy: -61.371255 where: bonds (distance) C4'-P energy: -8.362 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -11.983 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -188.071093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.071093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.071093 (E_RNA) where: Base-Base interactions energy: -113.305 where: short stacking energy: -64.841 Base-Backbone interact. energy: -0.035 local terms energy: -74.730861 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -109.183033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.183033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.183033 (E_RNA) where: Base-Base interactions energy: -47.289 where: short stacking energy: -36.425 Base-Backbone interact. energy: -0.087 local terms energy: -61.806699 where: bonds (distance) C4'-P energy: -9.910 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -10.941 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: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -95.978371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.978371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.978371 (E_RNA) where: Base-Base interactions energy: -34.369 where: short stacking energy: -34.369 Base-Backbone interact. energy: -0.136 local terms energy: -61.473499 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -6.034 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: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -101.458429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.458429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.458429 (E_RNA) where: Base-Base interactions energy: -44.432 where: short stacking energy: -38.931 Base-Backbone interact. energy: -0.127 local terms energy: -56.899440 where: bonds (distance) C4'-P energy: -8.725 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -8.842 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: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -89.040418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.040418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.040418 (E_RNA) where: Base-Base interactions energy: -30.525 where: short stacking energy: -24.985 Base-Backbone interact. energy: 0.772 local terms energy: -59.287129 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -10.438 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -88.549420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.549420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.549420 (E_RNA) where: Base-Base interactions energy: -33.633 where: short stacking energy: -33.633 Base-Backbone interact. energy: -0.223 local terms energy: -54.693737 where: bonds (distance) C4'-P energy: -5.831 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -263.661947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.661947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.661947 (E_RNA) where: Base-Base interactions energy: -179.811 where: short stacking energy: -77.062 Base-Backbone interact. energy: -0.007 local terms energy: -83.843215 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -25.587 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: 308 Temperature: 0.950000 Total energy: -251.050376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.050376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.050376 (E_RNA) where: Base-Base interactions energy: -166.872 where: short stacking energy: -71.311 Base-Backbone interact. energy: 0.036 local terms energy: -84.214830 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -188.642992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.642992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.642992 (E_RNA) where: Base-Base interactions energy: -109.661 where: short stacking energy: -64.760 Base-Backbone interact. energy: -0.286 local terms energy: -78.696285 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -150.091030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.091030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.091030 (E_RNA) where: Base-Base interactions energy: -83.139 where: short stacking energy: -56.256 Base-Backbone interact. energy: -0.081 local terms energy: -66.870948 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -170.071602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.071602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.071602 (E_RNA) where: Base-Base interactions energy: -96.024 where: short stacking energy: -46.015 Base-Backbone interact. energy: -0.486 local terms energy: -73.561471 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -107.859896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.859896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.859896 (E_RNA) where: Base-Base interactions energy: -40.524 where: short stacking energy: -36.274 Base-Backbone interact. energy: -0.204 local terms energy: -67.131511 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -11.905 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -95.460351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.460351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.460351 (E_RNA) where: Base-Base interactions energy: -37.994 where: short stacking energy: -37.994 Base-Backbone interact. energy: -0.326 local terms energy: -57.140142 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -9.716 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -6.573 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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -97.604199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.604199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.604199 (E_RNA) where: Base-Base interactions energy: -41.705 where: short stacking energy: -32.849 Base-Backbone interact. energy: -0.108 local terms energy: -55.791356 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -10.460 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -8.256 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -79.397461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.397461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.397461 (E_RNA) where: Base-Base interactions energy: -21.198 where: short stacking energy: -21.198 Base-Backbone interact. energy: -0.036 local terms energy: -58.163747 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -74.008341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.008341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.008341 (E_RNA) where: Base-Base interactions energy: -21.320 where: short stacking energy: -19.032 Base-Backbone interact. energy: -0.289 local terms energy: -52.399889 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -9.634 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: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -263.457635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.457635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.457635 (E_RNA) where: Base-Base interactions energy: -182.224 where: short stacking energy: -81.825 Base-Backbone interact. energy: -0.214 local terms energy: -81.019067 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -24.947 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: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -247.794095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.794095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.794095 (E_RNA) where: Base-Base interactions energy: -169.705 where: short stacking energy: -71.128 Base-Backbone interact. energy: -0.114 local terms energy: -77.974336 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -192.086110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.086110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.086110 (E_RNA) where: Base-Base interactions energy: -111.819 where: short stacking energy: -61.051 Base-Backbone interact. energy: 1.595 local terms energy: -81.862640 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -16.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -185.845740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.845740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.845740 (E_RNA) where: Base-Base interactions energy: -103.615 where: short stacking energy: -53.934 Base-Backbone interact. energy: -0.046 local terms energy: -82.184432 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -167.386681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.386681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.386681 (E_RNA) where: Base-Base interactions energy: -91.320 where: short stacking energy: -44.788 Base-Backbone interact. energy: -0.068 local terms energy: -75.999134 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -13.148 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: 309 Temperature: 1.150000 Total energy: -138.433298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.433298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.433298 (E_RNA) where: Base-Base interactions energy: -70.469 where: short stacking energy: -46.496 Base-Backbone interact. energy: -0.564 local terms energy: -67.399847 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -10.726 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -88.911669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.911669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.911669 (E_RNA) where: Base-Base interactions energy: -30.452 where: short stacking energy: -22.049 Base-Backbone interact. energy: -0.109 local terms energy: -58.350675 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -6.414 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -98.092192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.092192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.092192 (E_RNA) where: Base-Base interactions energy: -36.303 where: short stacking energy: -35.090 Base-Backbone interact. energy: -0.059 local terms energy: -61.729854 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -95.209472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.209472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.209472 (E_RNA) where: Base-Base interactions energy: -35.380 where: short stacking energy: -34.652 Base-Backbone interact. energy: -0.010 local terms energy: -59.819012 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -86.287788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.287788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.287788 (E_RNA) where: Base-Base interactions energy: -30.678 where: short stacking energy: -10.372 Base-Backbone interact. energy: -0.376 local terms energy: -55.233960 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -262.428246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.428246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.428246 (E_RNA) where: Base-Base interactions energy: -180.875 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.755 local terms energy: -80.798108 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -20.496 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: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -261.454557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.454557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.454557 (E_RNA) where: Base-Base interactions energy: -171.270 where: short stacking energy: -71.020 Base-Backbone interact. energy: -0.071 local terms energy: -90.113700 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -26.646 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -198.301569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.301569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.301569 (E_RNA) where: Base-Base interactions energy: -115.665 where: short stacking energy: -57.442 Base-Backbone interact. energy: -0.997 local terms energy: -81.639883 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -16.856 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: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -185.587611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.587611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.587611 (E_RNA) where: Base-Base interactions energy: -110.336 where: short stacking energy: -59.574 Base-Backbone interact. energy: -0.825 local terms energy: -74.427290 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -16.103 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: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -153.718003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.718003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.718003 (E_RNA) where: Base-Base interactions energy: -95.091 where: short stacking energy: -44.618 Base-Backbone interact. energy: -0.383 local terms energy: -58.243961 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -114.285363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.285363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.285363 (E_RNA) where: Base-Base interactions energy: -47.782 where: short stacking energy: -40.008 Base-Backbone interact. energy: -1.051 local terms energy: -65.452692 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -102.267017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.267017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.267017 (E_RNA) where: Base-Base interactions energy: -35.629 where: short stacking energy: -35.629 Base-Backbone interact. energy: -1.154 local terms energy: -65.484055 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -89.696286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.696286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.696286 (E_RNA) where: Base-Base interactions energy: -35.247 where: short stacking energy: -34.578 Base-Backbone interact. energy: 0.681 local terms energy: -55.130041 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -89.861612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.861612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.861612 (E_RNA) where: Base-Base interactions energy: -33.068 where: short stacking energy: -29.737 Base-Backbone interact. energy: -0.621 local terms energy: -56.172979 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -95.797498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.797498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.797498 (E_RNA) where: Base-Base interactions energy: -40.455 where: short stacking energy: -28.003 Base-Backbone interact. energy: -0.316 local terms energy: -55.026662 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -248.123673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.123673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.123673 (E_RNA) where: Base-Base interactions energy: -169.870 where: short stacking energy: -55.298 Base-Backbone interact. energy: -0.354 local terms energy: -77.899153 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -194.513142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.513142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.513142 (E_RNA) where: Base-Base interactions energy: -116.598 where: short stacking energy: -66.712 Base-Backbone interact. energy: 1.705 local terms energy: -79.619812 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -254.993077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.993077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.993077 (E_RNA) where: Base-Base interactions energy: -174.341 where: short stacking energy: -75.240 Base-Backbone interact. energy: -0.010 local terms energy: -80.642515 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -181.419216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.419216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.419216 (E_RNA) where: Base-Base interactions energy: -111.479 where: short stacking energy: -48.725 Base-Backbone interact. energy: -0.205 local terms energy: -69.734981 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -11.410 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: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -148.813626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.813626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.813626 (E_RNA) where: Base-Base interactions energy: -87.155 where: short stacking energy: -55.208 Base-Backbone interact. energy: -0.103 local terms energy: -61.555320 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -7.369 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -102.681823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.681823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.681823 (E_RNA) where: Base-Base interactions energy: -44.985 where: short stacking energy: -37.829 Base-Backbone interact. energy: -0.066 local terms energy: -57.631201 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -93.283338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.283338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.283338 (E_RNA) where: Base-Base interactions energy: -33.847 where: short stacking energy: -33.847 Base-Backbone interact. energy: 0.808 local terms energy: -60.244493 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -98.016897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.016897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.016897 (E_RNA) where: Base-Base interactions energy: -41.553 where: short stacking energy: -39.079 Base-Backbone interact. energy: -0.163 local terms energy: -56.300956 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -2.973 tors. eta vs tors. theta energy: -1.608 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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -96.915348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.915348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.915348 (E_RNA) where: Base-Base interactions energy: -49.813 where: short stacking energy: -13.696 Base-Backbone interact. energy: -0.632 local terms energy: -46.470695 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: 4.952 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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -88.606167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.606167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.606167 (E_RNA) where: Base-Base interactions energy: -34.027 where: short stacking energy: -30.313 Base-Backbone interact. energy: 0.058 local terms energy: -54.636530 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -1.263 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -246.328108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.328108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.328108 (E_RNA) where: Base-Base interactions energy: -162.632 where: short stacking energy: -61.571 Base-Backbone interact. energy: -0.135 local terms energy: -83.561050 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -201.578120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.578120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.578120 (E_RNA) where: Base-Base interactions energy: -118.884 where: short stacking energy: -63.660 Base-Backbone interact. energy: -0.156 local terms energy: -82.537802 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -11.336 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: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -253.137939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.137939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.137939 (E_RNA) where: Base-Base interactions energy: -164.095 where: short stacking energy: -72.733 Base-Backbone interact. energy: -0.311 local terms energy: -88.731914 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -13.304 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: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -193.511066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.511066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.511066 (E_RNA) where: Base-Base interactions energy: -109.555 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.307 local terms energy: -83.648766 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -13.963 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: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -149.131005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.131005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.131005 (E_RNA) where: Base-Base interactions energy: -76.474 where: short stacking energy: -40.668 Base-Backbone interact. energy: -0.522 local terms energy: -72.134923 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -10.579 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: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -112.160406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.160406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.160406 (E_RNA) where: Base-Base interactions energy: -53.813 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.264 local terms energy: -58.083467 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -96.411792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.411792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.411792 (E_RNA) where: Base-Base interactions energy: -33.979 where: short stacking energy: -30.562 Base-Backbone interact. energy: -0.335 local terms energy: -62.097756 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -98.468115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.468115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.468115 (E_RNA) where: Base-Base interactions energy: -32.816 where: short stacking energy: -32.816 Base-Backbone interact. energy: -0.149 local terms energy: -65.502689 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -95.045307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.045307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.045307 (E_RNA) where: Base-Base interactions energy: -37.726 where: short stacking energy: -37.356 Base-Backbone interact. energy: 1.164 local terms energy: -58.483253 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -85.474078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.474078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.474078 (E_RNA) where: Base-Base interactions energy: -29.666 where: short stacking energy: -21.650 Base-Backbone interact. energy: 0.163 local terms energy: -55.971584 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -12.085 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -248.054009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.054009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.054009 (E_RNA) where: Base-Base interactions energy: -163.387 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.396 local terms energy: -84.271040 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -12.826 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: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -253.880681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.880681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.880681 (E_RNA) where: Base-Base interactions energy: -171.275 where: short stacking energy: -71.191 Base-Backbone interact. energy: -0.291 local terms energy: -82.314941 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -26.717 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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -196.537319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.537319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.537319 (E_RNA) where: Base-Base interactions energy: -124.965 where: short stacking energy: -59.305 Base-Backbone interact. energy: -0.034 local terms energy: -71.538309 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -16.794 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: 313 Temperature: 1.050000 Total energy: -198.993905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.993905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.993905 (E_RNA) where: Base-Base interactions energy: -136.043 where: short stacking energy: -38.707 Base-Backbone interact. energy: -0.352 local terms energy: -62.598343 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -190.848144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.848144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.848144 (E_RNA) where: Base-Base interactions energy: -116.602 where: short stacking energy: -60.924 Base-Backbone interact. energy: -0.085 local terms energy: -74.161548 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -8.389 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: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -135.636643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.636643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.636643 (E_RNA) where: Base-Base interactions energy: -75.313 where: short stacking energy: -44.302 Base-Backbone interact. energy: -0.586 local terms energy: -59.737410 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -116.118767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.118767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.118767 (E_RNA) where: Base-Base interactions energy: -60.465 where: short stacking energy: -35.089 Base-Backbone interact. energy: -1.257 local terms energy: -54.396939 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -88.614115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.614115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.614115 (E_RNA) where: Base-Base interactions energy: -29.653 where: short stacking energy: -29.653 Base-Backbone interact. energy: -0.549 local terms energy: -58.412101 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -13.865 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -86.461192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.461192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.461192 (E_RNA) where: Base-Base interactions energy: -38.084 where: short stacking energy: -24.794 Base-Backbone interact. energy: -0.457 local terms energy: -47.920040 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -2.655 tors. eta vs tors. theta energy: 0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -83.087142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.087142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.087142 (E_RNA) where: Base-Base interactions energy: -30.999 where: short stacking energy: -22.626 Base-Backbone interact. energy: -0.329 local terms energy: -51.759581 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -268.647517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.647517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.647517 (E_RNA) where: Base-Base interactions energy: -179.322 where: short stacking energy: -77.975 Base-Backbone interact. energy: -0.125 local terms energy: -89.200598 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -252.504935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.504935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.504935 (E_RNA) where: Base-Base interactions energy: -169.349 where: short stacking energy: -66.816 Base-Backbone interact. energy: -0.148 local terms energy: -83.007242 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -20.202 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -198.728408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.728408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.728408 (E_RNA) where: Base-Base interactions energy: -126.668 where: short stacking energy: -47.590 Base-Backbone interact. energy: -1.939 local terms energy: -70.120981 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -176.036267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.036267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.036267 (E_RNA) where: Base-Base interactions energy: -103.555 where: short stacking energy: -54.311 Base-Backbone interact. energy: -0.138 local terms energy: -72.343812 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -176.694775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.694775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.694775 (E_RNA) where: Base-Base interactions energy: -105.658 where: short stacking energy: -54.860 Base-Backbone interact. energy: -0.078 local terms energy: -70.958297 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -150.731175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.731175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.731175 (E_RNA) where: Base-Base interactions energy: -81.804 where: short stacking energy: -37.769 Base-Backbone interact. energy: -2.271 local terms energy: -66.656402 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -9.548 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -12.328 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: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -88.384402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.384402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.384402 (E_RNA) where: Base-Base interactions energy: -27.493 where: short stacking energy: -19.964 Base-Backbone interact. energy: 0.098 local terms energy: -60.989271 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: 2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -108.142473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.142473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.142473 (E_RNA) where: Base-Base interactions energy: -49.878 where: short stacking energy: -39.457 Base-Backbone interact. energy: -0.509 local terms energy: -57.755351 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -8.125 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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -83.503737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.503737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.503737 (E_RNA) where: Base-Base interactions energy: -30.093 where: short stacking energy: -26.167 Base-Backbone interact. energy: 0.387 local terms energy: -53.797673 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -11.290 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -84.579185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.579185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.579185 (E_RNA) where: Base-Base interactions energy: -27.135 where: short stacking energy: -27.135 Base-Backbone interact. energy: -0.088 local terms energy: -57.355618 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -11.333 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: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -263.267620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.267620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.267620 (E_RNA) where: Base-Base interactions energy: -178.083 where: short stacking energy: -76.925 Base-Backbone interact. energy: -0.407 local terms energy: -84.777550 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -259.620325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.620325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.620325 (E_RNA) where: Base-Base interactions energy: -170.464 where: short stacking energy: -75.558 Base-Backbone interact. energy: -1.665 local terms energy: -87.491484 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -24.949 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: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -203.278902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.278902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.278902 (E_RNA) where: Base-Base interactions energy: -125.778 where: short stacking energy: -57.992 Base-Backbone interact. energy: 0.544 local terms energy: -78.044831 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -15.358 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -168.639026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.639026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.639026 (E_RNA) where: Base-Base interactions energy: -109.065 where: short stacking energy: -53.297 Base-Backbone interact. energy: -0.334 local terms energy: -59.240087 where: bonds (distance) C4'-P energy: -8.585 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -13.274 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: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -160.343819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.343819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.343819 (E_RNA) where: Base-Base interactions energy: -91.234 where: short stacking energy: -52.453 Base-Backbone interact. energy: -0.294 local terms energy: -68.814996 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -9.521 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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -154.588990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.588990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.588990 (E_RNA) where: Base-Base interactions energy: -87.580 where: short stacking energy: -46.799 Base-Backbone interact. energy: 0.646 local terms energy: -67.655482 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -113.180734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.180734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.180734 (E_RNA) where: Base-Base interactions energy: -50.766 where: short stacking energy: -31.250 Base-Backbone interact. energy: 0.337 local terms energy: -62.751116 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -9.137 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: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -92.881865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.881865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.881865 (E_RNA) where: Base-Base interactions energy: -37.238 where: short stacking energy: -20.975 Base-Backbone interact. energy: -0.203 local terms energy: -55.440388 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -85.613092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.613092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.613092 (E_RNA) where: Base-Base interactions energy: -34.409 where: short stacking energy: -34.193 Base-Backbone interact. energy: -0.355 local terms energy: -50.849241 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -7.229 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: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -80.458539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.458539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.458539 (E_RNA) where: Base-Base interactions energy: -35.284 where: short stacking energy: -24.543 Base-Backbone interact. energy: -0.196 local terms energy: -44.978378 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -6.903 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: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -259.145498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.145498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.145498 (E_RNA) where: Base-Base interactions energy: -172.860 where: short stacking energy: -79.704 Base-Backbone interact. energy: -0.863 local terms energy: -85.421916 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -25.276 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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -260.080860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.080860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.080860 (E_RNA) where: Base-Base interactions energy: -166.075 where: short stacking energy: -71.774 Base-Backbone interact. energy: -0.002 local terms energy: -94.003807 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -214.845275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.845275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.845275 (E_RNA) where: Base-Base interactions energy: -139.090 where: short stacking energy: -59.096 Base-Backbone interact. energy: -0.620 local terms energy: -75.134825 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -177.373159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.373159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.373159 (E_RNA) where: Base-Base interactions energy: -106.295 where: short stacking energy: -56.885 Base-Backbone interact. energy: -0.037 local terms energy: -71.041185 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -142.704066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.704066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.704066 (E_RNA) where: Base-Base interactions energy: -75.369 where: short stacking energy: -42.850 Base-Backbone interact. energy: -0.492 local terms energy: -66.843076 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -13.759 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: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -116.681148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.681148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.681148 (E_RNA) where: Base-Base interactions energy: -48.447 where: short stacking energy: -42.632 Base-Backbone interact. energy: -0.049 local terms energy: -68.184678 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -101.927557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.927557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.927557 (E_RNA) where: Base-Base interactions energy: -36.554 where: short stacking energy: -25.416 Base-Backbone interact. energy: -0.206 local terms energy: -65.167084 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -113.038466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.038466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.038466 (E_RNA) where: Base-Base interactions energy: -56.688 where: short stacking energy: -36.219 Base-Backbone interact. energy: -0.276 local terms energy: -56.074022 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -127.219063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.219063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.219063 (E_RNA) where: Base-Base interactions energy: -65.750 where: short stacking energy: -28.637 Base-Backbone interact. energy: -0.527 local terms energy: -60.942241 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -88.574812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.574812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.574812 (E_RNA) where: Base-Base interactions energy: -37.847 where: short stacking energy: -23.416 Base-Backbone interact. energy: 1.191 local terms energy: -51.918326 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: 1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -262.883684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.883684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.883684 (E_RNA) where: Base-Base interactions energy: -170.940 where: short stacking energy: -81.426 Base-Backbone interact. energy: -0.006 local terms energy: -91.937319 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -24.621 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: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -253.128598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.128598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.128598 (E_RNA) where: Base-Base interactions energy: -170.065 where: short stacking energy: -73.658 Base-Backbone interact. energy: -0.006 local terms energy: -83.058135 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -7.751 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: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -214.863017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.863017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.863017 (E_RNA) where: Base-Base interactions energy: -142.493 where: short stacking energy: -49.344 Base-Backbone interact. energy: -0.311 local terms energy: -72.058706 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -11.102 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: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -202.492955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.492955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.492955 (E_RNA) where: Base-Base interactions energy: -115.988 where: short stacking energy: -62.282 Base-Backbone interact. energy: -0.301 local terms energy: -86.204130 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -22.489 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: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -109.598939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.598939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.598939 (E_RNA) where: Base-Base interactions energy: -44.539 where: short stacking energy: -44.539 Base-Backbone interact. energy: -0.377 local terms energy: -64.683228 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -4.256 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -103.112350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.112350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.112350 (E_RNA) where: Base-Base interactions energy: -34.259 where: short stacking energy: -34.259 Base-Backbone interact. energy: -0.204 local terms energy: -68.649500 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -5.564 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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -99.924992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.924992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.924992 (E_RNA) where: Base-Base interactions energy: -34.483 where: short stacking energy: -33.237 Base-Backbone interact. energy: -0.222 local terms energy: -65.220428 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -88.892630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.892630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.892630 (E_RNA) where: Base-Base interactions energy: -25.537 where: short stacking energy: -25.253 Base-Backbone interact. energy: -1.253 local terms energy: -62.101848 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -85.951922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.951922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.951922 (E_RNA) where: Base-Base interactions energy: -34.737 where: short stacking energy: -27.909 Base-Backbone interact. energy: -0.230 local terms energy: -50.985598 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -10.034 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -79.086249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.086249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.086249 (E_RNA) where: Base-Base interactions energy: -28.233 where: short stacking energy: -27.853 Base-Backbone interact. energy: -1.163 local terms energy: -49.690786 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -12.916 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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -264.470043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.470043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.470043 (E_RNA) where: Base-Base interactions energy: -174.208 where: short stacking energy: -78.384 Base-Backbone interact. energy: -0.297 local terms energy: -89.965488 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -27.372 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: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -256.809198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.809198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.809198 (E_RNA) where: Base-Base interactions energy: -172.314 where: short stacking energy: -75.870 Base-Backbone interact. energy: -0.325 local terms energy: -84.169468 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -24.307 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -210.903068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.903068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.903068 (E_RNA) where: Base-Base interactions energy: -134.885 where: short stacking energy: -78.191 Base-Backbone interact. energy: -0.110 local terms energy: -75.908141 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -210.140408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.140408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.140408 (E_RNA) where: Base-Base interactions energy: -145.884 where: short stacking energy: -54.116 Base-Backbone interact. energy: -0.631 local terms energy: -63.626127 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -106.912248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.912248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.912248 (E_RNA) where: Base-Base interactions energy: -41.524 where: short stacking energy: -36.541 Base-Backbone interact. energy: 0.737 local terms energy: -66.125744 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -107.254570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.254570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.254570 (E_RNA) where: Base-Base interactions energy: -54.105 where: short stacking energy: -50.851 Base-Backbone interact. energy: 0.671 local terms energy: -53.819736 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -103.346917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.346917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.346917 (E_RNA) where: Base-Base interactions energy: -37.982 where: short stacking energy: -27.124 Base-Backbone interact. energy: -0.334 local terms energy: -65.030713 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -83.456389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.456389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.456389 (E_RNA) where: Base-Base interactions energy: -20.811 where: short stacking energy: -17.404 Base-Backbone interact. energy: -0.480 local terms energy: -62.165345 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -7.328 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: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -123.254480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.254480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.254480 (E_RNA) where: Base-Base interactions energy: -57.939 where: short stacking energy: -35.795 Base-Backbone interact. energy: -0.566 local terms energy: -64.749400 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -8.316 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -93.059614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.059614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.059614 (E_RNA) where: Base-Base interactions energy: -36.451 where: short stacking energy: -36.451 Base-Backbone interact. energy: -0.093 local terms energy: -56.515990 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -267.711098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.711098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.711098 (E_RNA) where: Base-Base interactions energy: -175.407 where: short stacking energy: -68.308 Base-Backbone interact. energy: -0.004 local terms energy: -92.300602 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -27.191 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -265.194384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.194384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.194384 (E_RNA) where: Base-Base interactions energy: -177.641 where: short stacking energy: -83.503 Base-Backbone interact. energy: -0.003 local terms energy: -87.550487 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -195.704572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.704572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.704572 (E_RNA) where: Base-Base interactions energy: -113.330 where: short stacking energy: -66.196 Base-Backbone interact. energy: -1.050 local terms energy: -81.324894 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -203.870726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.870726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.870726 (E_RNA) where: Base-Base interactions energy: -133.916 where: short stacking energy: -49.700 Base-Backbone interact. energy: -0.321 local terms energy: -69.633440 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -109.048961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.048961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.048961 (E_RNA) where: Base-Base interactions energy: -42.959 where: short stacking energy: -31.857 Base-Backbone interact. energy: -0.204 local terms energy: -65.885990 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -103.617308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.617308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.617308 (E_RNA) where: Base-Base interactions energy: -34.538 where: short stacking energy: -24.422 Base-Backbone interact. energy: -0.276 local terms energy: -68.803575 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -100.715251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.715251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.715251 (E_RNA) where: Base-Base interactions energy: -46.681 where: short stacking energy: -24.084 Base-Backbone interact. energy: 0.579 local terms energy: -54.612628 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -2.544 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -90.884438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.884438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.884438 (E_RNA) where: Base-Base interactions energy: -30.147 where: short stacking energy: -30.147 Base-Backbone interact. energy: -0.147 local terms energy: -60.590995 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -92.819410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.819410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.819410 (E_RNA) where: Base-Base interactions energy: -35.878 where: short stacking energy: -22.714 Base-Backbone interact. energy: -0.436 local terms energy: -56.505749 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -89.408630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.408630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.408630 (E_RNA) where: Base-Base interactions energy: -32.231 where: short stacking energy: -24.850 Base-Backbone interact. energy: 0.287 local terms energy: -57.465421 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -6.082 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: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -267.324188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.324188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.324188 (E_RNA) where: Base-Base interactions energy: -176.510 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.705 local terms energy: -90.109165 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -263.825521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.825521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.825521 (E_RNA) where: Base-Base interactions energy: -172.166 where: short stacking energy: -75.440 Base-Backbone interact. energy: -0.243 local terms energy: -91.416468 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -217.711693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.711693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.711693 (E_RNA) where: Base-Base interactions energy: -147.763 where: short stacking energy: -49.484 Base-Backbone interact. energy: -0.461 local terms energy: -69.487125 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -9.050 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: 320 Temperature: 1.050000 Total energy: -189.618589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.618589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.618589 (E_RNA) where: Base-Base interactions energy: -106.026 where: short stacking energy: -64.113 Base-Backbone interact. energy: 0.679 local terms energy: -84.271404 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -101.816943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.816943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.816943 (E_RNA) where: Base-Base interactions energy: -39.894 where: short stacking energy: -26.299 Base-Backbone interact. energy: -0.287 local terms energy: -61.636085 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -5.094 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: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -97.361059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.361059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.361059 (E_RNA) where: Base-Base interactions energy: -36.624 where: short stacking energy: -28.796 Base-Backbone interact. energy: -0.121 local terms energy: -60.616081 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -6.520 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -95.979917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.979917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.979917 (E_RNA) where: Base-Base interactions energy: -31.944 where: short stacking energy: -31.844 Base-Backbone interact. energy: -0.331 local terms energy: -63.704562 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -82.317193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.317193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.317193 (E_RNA) where: Base-Base interactions energy: -25.783 where: short stacking energy: -20.259 Base-Backbone interact. energy: -0.784 local terms energy: -55.750397 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -105.020589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.020589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.020589 (E_RNA) where: Base-Base interactions energy: -48.087 where: short stacking energy: -30.276 Base-Backbone interact. energy: -0.257 local terms energy: -56.676457 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -3.243 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: 320 Temperature: 1.350000 Total energy: -94.257398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.257398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.257398 (E_RNA) where: Base-Base interactions energy: -35.850 where: short stacking energy: -35.031 Base-Backbone interact. energy: 0.307 local terms energy: -58.714410 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -9.894 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -3.714 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -260.457471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.457471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.457471 (E_RNA) where: Base-Base interactions energy: -170.217 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.020 local terms energy: -90.220629 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -265.354381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.354381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.354381 (E_RNA) where: Base-Base interactions energy: -170.965 where: short stacking energy: -79.592 Base-Backbone interact. energy: -0.002 local terms energy: -94.387482 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -202.759994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.759994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.759994 (E_RNA) where: Base-Base interactions energy: -137.716 where: short stacking energy: -50.774 Base-Backbone interact. energy: 0.275 local terms energy: -65.318535 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -186.015483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.015483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.015483 (E_RNA) where: Base-Base interactions energy: -113.792 where: short stacking energy: -56.514 Base-Backbone interact. energy: -0.142 local terms energy: -72.081161 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -120.988966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.988966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.988966 (E_RNA) where: Base-Base interactions energy: -62.602 where: short stacking energy: -21.930 Base-Backbone interact. energy: -0.154 local terms energy: -58.232581 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.365 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: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -99.068351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.068351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.068351 (E_RNA) where: Base-Base interactions energy: -34.141 where: short stacking energy: -32.333 Base-Backbone interact. energy: -0.176 local terms energy: -64.751659 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -7.819 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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -111.133810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.133810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.133810 (E_RNA) where: Base-Base interactions energy: -48.476 where: short stacking energy: -43.794 Base-Backbone interact. energy: -0.138 local terms energy: -62.520172 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -12.584 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -106.918971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.918971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.918971 (E_RNA) where: Base-Base interactions energy: -45.420 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.193 local terms energy: -61.306163 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -6.437 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: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -84.960552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.960552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.960552 (E_RNA) where: Base-Base interactions energy: -31.156 where: short stacking energy: -24.398 Base-Backbone interact. energy: 1.200 local terms energy: -55.005018 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -81.924577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.924577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.924577 (E_RNA) where: Base-Base interactions energy: -26.836 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.247 local terms energy: -54.841849 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -3.676 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -264.684227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.684227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.684227 (E_RNA) where: Base-Base interactions energy: -172.994 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.001 local terms energy: -91.689440 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -250.535168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.535168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.535168 (E_RNA) where: Base-Base interactions energy: -166.591 where: short stacking energy: -68.545 Base-Backbone interact. energy: -0.153 local terms energy: -83.791702 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -197.649013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.649013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.649013 (E_RNA) where: Base-Base interactions energy: -117.357 where: short stacking energy: -61.017 Base-Backbone interact. energy: -0.812 local terms energy: -79.480614 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -16.744 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: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -206.780839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.780839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.780839 (E_RNA) where: Base-Base interactions energy: -129.730 where: short stacking energy: -53.492 Base-Backbone interact. energy: 0.480 local terms energy: -77.530829 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -11.021 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -162.707505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.707505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.707505 (E_RNA) where: Base-Base interactions energy: -92.677 where: short stacking energy: -47.398 Base-Backbone interact. energy: -0.042 local terms energy: -69.988611 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -16.367 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: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -132.794560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.794560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.794560 (E_RNA) where: Base-Base interactions energy: -72.881 where: short stacking energy: -36.366 Base-Backbone interact. energy: -0.029 local terms energy: -59.884661 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -10.128 flat angles C4'-P-C4' energy: -8.783 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -10.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -110.184746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.184746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.184746 (E_RNA) where: Base-Base interactions energy: -44.234 where: short stacking energy: -31.501 Base-Backbone interact. energy: 0.047 local terms energy: -65.996917 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -9.888 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: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -99.038256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.038256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.038256 (E_RNA) where: Base-Base interactions energy: -47.414 where: short stacking energy: -25.695 Base-Backbone interact. energy: -0.073 local terms energy: -51.551726 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -2.194 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -83.229320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.229320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.229320 (E_RNA) where: Base-Base interactions energy: -22.017 where: short stacking energy: -22.017 Base-Backbone interact. energy: -0.822 local terms energy: -60.389964 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -6.353 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -88.597823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.597823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.597823 (E_RNA) where: Base-Base interactions energy: -38.585 where: short stacking energy: -32.407 Base-Backbone interact. energy: -0.439 local terms energy: -49.573518 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -1.369 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: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -261.282968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.282968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.282968 (E_RNA) where: Base-Base interactions energy: -170.686 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.394 local terms energy: -90.203809 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -26.667 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -261.502825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.502825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.502825 (E_RNA) where: Base-Base interactions energy: -168.616 where: short stacking energy: -73.110 Base-Backbone interact. energy: -0.007 local terms energy: -92.879766 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -26.048 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: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -209.273133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.273133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.273133 (E_RNA) where: Base-Base interactions energy: -125.787 where: short stacking energy: -73.073 Base-Backbone interact. energy: -0.059 local terms energy: -83.427818 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -20.002 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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -197.659260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.659260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.659260 (E_RNA) where: Base-Base interactions energy: -128.718 where: short stacking energy: -48.890 Base-Backbone interact. energy: -1.099 local terms energy: -67.842550 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -6.342 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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -144.965360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.965360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.965360 (E_RNA) where: Base-Base interactions energy: -76.006 where: short stacking energy: -45.612 Base-Backbone interact. energy: -0.552 local terms energy: -68.407841 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -8.638 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: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -109.976285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.976285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.976285 (E_RNA) where: Base-Base interactions energy: -46.397 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.213 local terms energy: -63.365878 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -5.733 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: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -99.634788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.634788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.634788 (E_RNA) where: Base-Base interactions energy: -36.086 where: short stacking energy: -32.908 Base-Backbone interact. energy: -1.692 local terms energy: -61.857318 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -98.058241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.058241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.058241 (E_RNA) where: Base-Base interactions energy: -28.236 where: short stacking energy: -28.236 Base-Backbone interact. energy: -0.498 local terms energy: -69.324923 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -7.221 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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -95.688971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.688971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.688971 (E_RNA) where: Base-Base interactions energy: -33.649 where: short stacking energy: -33.649 Base-Backbone interact. energy: 0.270 local terms energy: -62.309950 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -90.261541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.261541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.261541 (E_RNA) where: Base-Base interactions energy: -34.413 where: short stacking energy: -34.413 Base-Backbone interact. energy: -0.300 local terms energy: -55.549087 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -260.420165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.420165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.420165 (E_RNA) where: Base-Base interactions energy: -172.321 where: short stacking energy: -71.791 Base-Backbone interact. energy: -0.004 local terms energy: -88.095132 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -24.854 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -264.088960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.088960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.088960 (E_RNA) where: Base-Base interactions energy: -172.673 where: short stacking energy: -74.633 Base-Backbone interact. energy: -0.051 local terms energy: -91.365676 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -26.843 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -200.802596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.802596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.802596 (E_RNA) where: Base-Base interactions energy: -136.522 where: short stacking energy: -50.439 Base-Backbone interact. energy: 0.064 local terms energy: -64.344309 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -12.107 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -186.579834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.579834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.579834 (E_RNA) where: Base-Base interactions energy: -109.735 where: short stacking energy: -54.530 Base-Backbone interact. energy: -0.417 local terms energy: -76.428522 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -12.391 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -111.020622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.020622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.020622 (E_RNA) where: Base-Base interactions energy: -39.890 where: short stacking energy: -36.853 Base-Backbone interact. energy: -0.135 local terms energy: -70.995301 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -8.613 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -147.321688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.321688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.321688 (E_RNA) where: Base-Base interactions energy: -79.386 where: short stacking energy: -48.661 Base-Backbone interact. energy: 0.915 local terms energy: -68.850970 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -10.270 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: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -92.604754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.604754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.604754 (E_RNA) where: Base-Base interactions energy: -32.820 where: short stacking energy: -27.494 Base-Backbone interact. energy: -0.993 local terms energy: -58.791819 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -11.586 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -91.668070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.668070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.668070 (E_RNA) where: Base-Base interactions energy: -35.732 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.955 local terms energy: -54.980968 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -9.238 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -87.286529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.286529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.286529 (E_RNA) where: Base-Base interactions energy: -38.776 where: short stacking energy: -35.579 Base-Backbone interact. energy: -0.248 local terms energy: -48.263285 where: bonds (distance) C4'-P energy: -7.293 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -83.872880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.872880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.872880 (E_RNA) where: Base-Base interactions energy: -32.867 where: short stacking energy: -27.030 Base-Backbone interact. energy: -0.279 local terms energy: -50.726821 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: 3.679 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: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -261.382705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.382705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.382705 (E_RNA) where: Base-Base interactions energy: -179.517 where: short stacking energy: -77.500 Base-Backbone interact. energy: -0.007 local terms energy: -81.858777 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -267.764057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.764057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.764057 (E_RNA) where: Base-Base interactions energy: -182.993 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.008 local terms energy: -84.763152 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -11.657 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -27.415 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -203.656883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.656883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.656883 (E_RNA) where: Base-Base interactions energy: -129.475 where: short stacking energy: -55.714 Base-Backbone interact. energy: -0.918 local terms energy: -73.264243 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -196.679361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.679361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.679361 (E_RNA) where: Base-Base interactions energy: -114.094 where: short stacking energy: -61.831 Base-Backbone interact. energy: -0.069 local terms energy: -82.516218 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -17.112 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: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -121.990925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.990925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.990925 (E_RNA) where: Base-Base interactions energy: -61.244 where: short stacking energy: -34.821 Base-Backbone interact. energy: -1.279 local terms energy: -59.467246 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: 0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -116.452604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.452604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.452604 (E_RNA) where: Base-Base interactions energy: -60.575 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.118 local terms energy: -55.759175 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -95.687182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.687182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.687182 (E_RNA) where: Base-Base interactions energy: -42.186 where: short stacking energy: -40.004 Base-Backbone interact. energy: -0.187 local terms energy: -53.314206 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -8.599 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: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -103.191502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.191502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.191502 (E_RNA) where: Base-Base interactions energy: -45.702 where: short stacking energy: -27.169 Base-Backbone interact. energy: -1.200 local terms energy: -56.289098 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -91.181498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.181498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.181498 (E_RNA) where: Base-Base interactions energy: -33.540 where: short stacking energy: -15.994 Base-Backbone interact. energy: -0.198 local terms energy: -57.443675 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -3.618 tors. eta vs tors. theta energy: -1.038 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: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -77.674782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.674782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.674782 (E_RNA) where: Base-Base interactions energy: -32.578 where: short stacking energy: -22.937 Base-Backbone interact. energy: -0.386 local terms energy: -44.711500 where: bonds (distance) C4'-P energy: -6.079 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -263.954365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.954365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.954365 (E_RNA) where: Base-Base interactions energy: -173.984 where: short stacking energy: -78.425 Base-Backbone interact. energy: -0.032 local terms energy: -89.938466 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -11.486 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: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -259.334302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.334302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.334302 (E_RNA) where: Base-Base interactions energy: -170.296 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.000 local terms energy: -89.038365 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -27.088 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: 326 Temperature: 1.000000 Total energy: -208.877686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.877686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.877686 (E_RNA) where: Base-Base interactions energy: -126.781 where: short stacking energy: -69.781 Base-Backbone interact. energy: -0.005 local terms energy: -82.092012 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -18.864 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -197.775098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.775098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.775098 (E_RNA) where: Base-Base interactions energy: -120.312 where: short stacking energy: -59.490 Base-Backbone interact. energy: -0.288 local terms energy: -77.175330 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -10.209 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -128.679386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.679386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.679386 (E_RNA) where: Base-Base interactions energy: -67.205 where: short stacking energy: -33.566 Base-Backbone interact. energy: -0.480 local terms energy: -60.994743 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -7.715 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: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -109.775191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.775191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.775191 (E_RNA) where: Base-Base interactions energy: -41.120 where: short stacking energy: -33.305 Base-Backbone interact. energy: -0.070 local terms energy: -68.585024 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -116.541818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.541818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.541818 (E_RNA) where: Base-Base interactions energy: -51.695 where: short stacking energy: -45.883 Base-Backbone interact. energy: -0.283 local terms energy: -64.563133 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -4.379 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -89.707795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.707795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.707795 (E_RNA) where: Base-Base interactions energy: -31.098 where: short stacking energy: -31.098 Base-Backbone interact. energy: -0.325 local terms energy: -58.285198 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -5.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -89.494835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.494835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.494835 (E_RNA) where: Base-Base interactions energy: -32.964 where: short stacking energy: -32.964 Base-Backbone interact. energy: -0.036 local terms energy: -56.494596 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -82.148460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.148460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.148460 (E_RNA) where: Base-Base interactions energy: -27.163 where: short stacking energy: -27.163 Base-Backbone interact. energy: -0.037 local terms energy: -54.948325 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -254.522669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.522669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.522669 (E_RNA) where: Base-Base interactions energy: -159.672 where: short stacking energy: -72.761 Base-Backbone interact. energy: -0.010 local terms energy: -94.841125 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -27.298 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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -258.834987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.834987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.834987 (E_RNA) where: Base-Base interactions energy: -166.327 where: short stacking energy: -67.047 Base-Backbone interact. energy: -0.006 local terms energy: -92.502824 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -219.017979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.017979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.017979 (E_RNA) where: Base-Base interactions energy: -134.518 where: short stacking energy: -66.344 Base-Backbone interact. energy: -0.233 local terms energy: -84.267053 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -17.857 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -178.904042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.904042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.904042 (E_RNA) where: Base-Base interactions energy: -101.849 where: short stacking energy: -52.971 Base-Backbone interact. energy: -0.226 local terms energy: -76.828897 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -116.953012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.953012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.953012 (E_RNA) where: Base-Base interactions energy: -48.181 where: short stacking energy: -48.181 Base-Backbone interact. energy: 0.497 local terms energy: -69.269647 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -105.036425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.036425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.036425 (E_RNA) where: Base-Base interactions energy: -45.345 where: short stacking energy: -33.639 Base-Backbone interact. energy: -0.604 local terms energy: -59.087151 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -125.464572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.464572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.464572 (E_RNA) where: Base-Base interactions energy: -70.881 where: short stacking energy: -31.690 Base-Backbone interact. energy: -0.186 local terms energy: -54.397513 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -103.211179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.211179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.211179 (E_RNA) where: Base-Base interactions energy: -44.159 where: short stacking energy: -27.061 Base-Backbone interact. energy: 0.088 local terms energy: -59.139832 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -1.169 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: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -86.132972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.132972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.132972 (E_RNA) where: Base-Base interactions energy: -30.723 where: short stacking energy: -23.680 Base-Backbone interact. energy: 3.779 local terms energy: -59.189463 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -2.784 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -94.344786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.344786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.344786 (E_RNA) where: Base-Base interactions energy: -36.180 where: short stacking energy: -36.180 Base-Backbone interact. energy: 0.197 local terms energy: -58.362416 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -9.646 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: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -261.366714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.366714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.366714 (E_RNA) where: Base-Base interactions energy: -175.335 where: short stacking energy: -77.036 Base-Backbone interact. energy: -0.005 local terms energy: -86.026063 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -25.703 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -252.944894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.944894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.944894 (E_RNA) where: Base-Base interactions energy: -165.038 where: short stacking energy: -70.754 Base-Backbone interact. energy: -0.003 local terms energy: -87.903956 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -27.429 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -207.234178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.234178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.234178 (E_RNA) where: Base-Base interactions energy: -122.833 where: short stacking energy: -61.445 Base-Backbone interact. energy: -0.094 local terms energy: -84.306990 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -184.515765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.515765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.515765 (E_RNA) where: Base-Base interactions energy: -108.253 where: short stacking energy: -56.117 Base-Backbone interact. energy: -0.848 local terms energy: -75.414489 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -111.822345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.822345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.822345 (E_RNA) where: Base-Base interactions energy: -45.664 where: short stacking energy: -45.664 Base-Backbone interact. energy: -0.024 local terms energy: -66.134645 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -98.202466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.202466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.202466 (E_RNA) where: Base-Base interactions energy: -34.376 where: short stacking energy: -28.119 Base-Backbone interact. energy: -0.044 local terms energy: -63.783019 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -0.272 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -95.785842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.785842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.785842 (E_RNA) where: Base-Base interactions energy: -39.168 where: short stacking energy: -31.451 Base-Backbone interact. energy: 1.210 local terms energy: -57.828529 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -2.571 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: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -133.618527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.618527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.618527 (E_RNA) where: Base-Base interactions energy: -69.216 where: short stacking energy: -36.022 Base-Backbone interact. energy: -0.347 local terms energy: -64.055361 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -8.919 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: 328 Temperature: 1.300000 Total energy: -88.941566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.941566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.941566 (E_RNA) where: Base-Base interactions energy: -30.407 where: short stacking energy: -28.269 Base-Backbone interact. energy: -0.180 local terms energy: -58.354816 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -4.438 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: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -80.347745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.347745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.347745 (E_RNA) where: Base-Base interactions energy: -25.191 where: short stacking energy: -18.243 Base-Backbone interact. energy: -0.971 local terms energy: -54.185874 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -270.181483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.181483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.181483 (E_RNA) where: Base-Base interactions energy: -178.955 where: short stacking energy: -78.905 Base-Backbone interact. energy: -0.054 local terms energy: -91.173139 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -255.793343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.793343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.793343 (E_RNA) where: Base-Base interactions energy: -168.680 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.282 local terms energy: -86.831372 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -184.662593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.662593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.662593 (E_RNA) where: Base-Base interactions energy: -119.322 where: short stacking energy: -49.084 Base-Backbone interact. energy: -0.812 local terms energy: -64.528207 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: -9.152 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: 329 Temperature: 1.050000 Total energy: -166.292738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.292738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.292738 (E_RNA) where: Base-Base interactions energy: -97.501 where: short stacking energy: -47.778 Base-Backbone interact. energy: -0.495 local terms energy: -68.296628 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -108.787665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.787665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.787665 (E_RNA) where: Base-Base interactions energy: -44.210 where: short stacking energy: -43.118 Base-Backbone interact. energy: -0.058 local terms energy: -64.519678 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -6.803 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -106.330729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.330729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.330729 (E_RNA) where: Base-Base interactions energy: -42.193 where: short stacking energy: -42.193 Base-Backbone interact. energy: -0.067 local terms energy: -64.069954 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -10.364 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: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -115.980334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.980334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.980334 (E_RNA) where: Base-Base interactions energy: -59.425 where: short stacking energy: -38.683 Base-Backbone interact. energy: -0.821 local terms energy: -55.733994 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -6.542 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -88.275822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.275822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.275822 (E_RNA) where: Base-Base interactions energy: -39.601 where: short stacking energy: -39.046 Base-Backbone interact. energy: -0.343 local terms energy: -48.332391 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: 0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -108.999257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.999257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.999257 (E_RNA) where: Base-Base interactions energy: -55.316 where: short stacking energy: -28.879 Base-Backbone interact. energy: -0.201 local terms energy: -53.481517 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: 2.613 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: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -75.833140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.833140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.833140 (E_RNA) where: Base-Base interactions energy: -22.804 where: short stacking energy: -15.777 Base-Backbone interact. energy: -0.253 local terms energy: -52.776321 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: 2.996 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: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -265.774685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.774685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.774685 (E_RNA) where: Base-Base interactions energy: -178.877 where: short stacking energy: -79.053 Base-Backbone interact. energy: -0.100 local terms energy: -86.797746 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -257.856495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.856495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.856495 (E_RNA) where: Base-Base interactions energy: -174.479 where: short stacking energy: -76.068 Base-Backbone interact. energy: -0.659 local terms energy: -82.718040 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -27.212 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: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -174.050724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.050724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.050724 (E_RNA) where: Base-Base interactions energy: -109.611 where: short stacking energy: -52.601 Base-Backbone interact. energy: -0.188 local terms energy: -64.252494 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -185.425973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.425973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.425973 (E_RNA) where: Base-Base interactions energy: -111.771 where: short stacking energy: -52.147 Base-Backbone interact. energy: -0.252 local terms energy: -73.402282 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -15.387 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: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -117.571902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.571902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.571902 (E_RNA) where: Base-Base interactions energy: -52.913 where: short stacking energy: -37.719 Base-Backbone interact. energy: -0.178 local terms energy: -64.480549 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -3.712 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: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -104.270232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.270232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.270232 (E_RNA) where: Base-Base interactions energy: -39.827 where: short stacking energy: -32.712 Base-Backbone interact. energy: -0.021 local terms energy: -64.421937 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -8.852 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: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -91.877981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.877981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.877981 (E_RNA) where: Base-Base interactions energy: -33.689 where: short stacking energy: -25.520 Base-Backbone interact. energy: -0.292 local terms energy: -57.897236 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -2.852 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: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -107.900324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.900324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.900324 (E_RNA) where: Base-Base interactions energy: -60.113 where: short stacking energy: -26.812 Base-Backbone interact. energy: -0.153 local terms energy: -47.635212 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -5.805 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: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -78.480686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.480686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.480686 (E_RNA) where: Base-Base interactions energy: -27.139 where: short stacking energy: -26.652 Base-Backbone interact. energy: -0.202 local terms energy: -51.139826 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -2.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -82.631410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.631410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.631410 (E_RNA) where: Base-Base interactions energy: -30.861 where: short stacking energy: -29.474 Base-Backbone interact. energy: -0.862 local terms energy: -50.909052 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: 0.585 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: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -260.243268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.243268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.243268 (E_RNA) where: Base-Base interactions energy: -174.766 where: short stacking energy: -70.311 Base-Backbone interact. energy: -0.576 local terms energy: -84.901189 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -9.178 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: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -252.500705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.500705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.500705 (E_RNA) where: Base-Base interactions energy: -163.319 where: short stacking energy: -69.592 Base-Backbone interact. energy: -0.007 local terms energy: -89.175417 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -185.657100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.657100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.657100 (E_RNA) where: Base-Base interactions energy: -113.281 where: short stacking energy: -50.962 Base-Backbone interact. energy: 3.901 local terms energy: -76.276328 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -176.791921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.791921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.791921 (E_RNA) where: Base-Base interactions energy: -107.019 where: short stacking energy: -49.694 Base-Backbone interact. energy: -0.282 local terms energy: -69.491451 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -12.358 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -120.008104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.008104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.008104 (E_RNA) where: Base-Base interactions energy: -53.305 where: short stacking energy: -32.742 Base-Backbone interact. energy: -0.638 local terms energy: -66.064753 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -1.902 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -115.653273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.653273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.653273 (E_RNA) where: Base-Base interactions energy: -52.323 where: short stacking energy: -31.138 Base-Backbone interact. energy: -0.087 local terms energy: -63.244027 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -82.147964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.147964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.147964 (E_RNA) where: Base-Base interactions energy: -28.948 where: short stacking energy: -25.763 Base-Backbone interact. energy: -0.195 local terms energy: -53.005038 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -13.094 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: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -90.760991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.760991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.760991 (E_RNA) where: Base-Base interactions energy: -36.454 where: short stacking energy: -36.917 Base-Backbone interact. energy: -0.136 local terms energy: -54.171460 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -86.043367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.043367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.043367 (E_RNA) where: Base-Base interactions energy: -33.077 where: short stacking energy: -23.346 Base-Backbone interact. energy: -0.015 local terms energy: -52.951834 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: 1.753 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -86.680829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.680829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.680829 (E_RNA) where: Base-Base interactions energy: -31.296 where: short stacking energy: -25.559 Base-Backbone interact. energy: -0.083 local terms energy: -55.302697 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -257.588525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.588525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.588525 (E_RNA) where: Base-Base interactions energy: -171.460 where: short stacking energy: -74.918 Base-Backbone interact. energy: -0.001 local terms energy: -86.127580 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -257.885712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.885712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.885712 (E_RNA) where: Base-Base interactions energy: -170.976 where: short stacking energy: -74.714 Base-Backbone interact. energy: -0.001 local terms energy: -86.908828 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -189.066515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.066515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.066515 (E_RNA) where: Base-Base interactions energy: -107.957 where: short stacking energy: -53.188 Base-Backbone interact. energy: -0.219 local terms energy: -80.890322 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -14.171 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: 332 Temperature: 1.050000 Total energy: -187.694016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.694016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.694016 (E_RNA) where: Base-Base interactions energy: -123.137 where: short stacking energy: -58.985 Base-Backbone interact. energy: -0.408 local terms energy: -64.149617 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -0.776 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -155.523712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.523712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.523712 (E_RNA) where: Base-Base interactions energy: -84.969 where: short stacking energy: -55.501 Base-Backbone interact. energy: 0.072 local terms energy: -70.626757 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -162.257017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.257017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.257017 (E_RNA) where: Base-Base interactions energy: -94.127 where: short stacking energy: -55.867 Base-Backbone interact. energy: 0.773 local terms energy: -68.902958 where: bonds (distance) C4'-P energy: -6.399 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -94.056247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.056247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.056247 (E_RNA) where: Base-Base interactions energy: -40.611 where: short stacking energy: -32.527 Base-Backbone interact. energy: -0.117 local terms energy: -53.328017 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -99.490171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.490171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.490171 (E_RNA) where: Base-Base interactions energy: -41.720 where: short stacking energy: -35.875 Base-Backbone interact. energy: -0.133 local terms energy: -57.636800 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -8.023 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: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -76.865991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.865991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.865991 (E_RNA) where: Base-Base interactions energy: -24.566 where: short stacking energy: -25.066 Base-Backbone interact. energy: -0.465 local terms energy: -51.834787 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -1.582 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: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -92.138287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.138287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.138287 (E_RNA) where: Base-Base interactions energy: -29.660 where: short stacking energy: -28.476 Base-Backbone interact. energy: 0.096 local terms energy: -62.574487 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -5.481 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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -256.734682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.734682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.734682 (E_RNA) where: Base-Base interactions energy: -165.339 where: short stacking energy: -73.686 Base-Backbone interact. energy: 0.324 local terms energy: -91.719723 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -13.026 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: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -256.375803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.375803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.375803 (E_RNA) where: Base-Base interactions energy: -176.258 where: short stacking energy: -76.981 Base-Backbone interact. energy: -0.062 local terms energy: -80.056014 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -184.769773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.769773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.769773 (E_RNA) where: Base-Base interactions energy: -107.014 where: short stacking energy: -53.302 Base-Backbone interact. energy: 0.459 local terms energy: -78.214177 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -16.083 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -162.060365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.060365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.060365 (E_RNA) where: Base-Base interactions energy: -93.176 where: short stacking energy: -47.768 Base-Backbone interact. energy: -1.323 local terms energy: -67.560881 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -9.921 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -163.149045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.149045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.149045 (E_RNA) where: Base-Base interactions energy: -79.866 where: short stacking energy: -53.519 Base-Backbone interact. energy: -0.173 local terms energy: -83.110490 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -156.255109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.255109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.255109 (E_RNA) where: Base-Base interactions energy: -86.177 where: short stacking energy: -48.645 Base-Backbone interact. energy: -1.440 local terms energy: -68.638309 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -13.905 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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -91.899734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.899734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.899734 (E_RNA) where: Base-Base interactions energy: -40.108 where: short stacking energy: -20.760 Base-Backbone interact. energy: -0.318 local terms energy: -51.474221 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: 4.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -95.408734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.408734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.408734 (E_RNA) where: Base-Base interactions energy: -36.367 where: short stacking energy: -35.333 Base-Backbone interact. energy: -0.110 local terms energy: -58.932021 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -1.193 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: 333 Temperature: 1.300000 Total energy: -84.493788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.493788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.493788 (E_RNA) where: Base-Base interactions energy: -37.258 where: short stacking energy: -37.258 Base-Backbone interact. energy: -0.024 local terms energy: -47.211791 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -87.917110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.917110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.917110 (E_RNA) where: Base-Base interactions energy: -28.880 where: short stacking energy: -17.507 Base-Backbone interact. energy: 1.636 local terms energy: -60.672884 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -264.808523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.808523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.808523 (E_RNA) where: Base-Base interactions energy: -177.120 where: short stacking energy: -81.619 Base-Backbone interact. energy: -0.000 local terms energy: -87.687787 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -24.338 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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -251.129949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.129949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.129949 (E_RNA) where: Base-Base interactions energy: -164.762 where: short stacking energy: -69.307 Base-Backbone interact. energy: 0.298 local terms energy: -86.666459 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -170.301463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.301463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.301463 (E_RNA) where: Base-Base interactions energy: -97.901 where: short stacking energy: -59.324 Base-Backbone interact. energy: -1.331 local terms energy: -71.069274 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -14.270 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -190.911443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.911443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.911443 (E_RNA) where: Base-Base interactions energy: -115.181 where: short stacking energy: -62.703 Base-Backbone interact. energy: -1.635 local terms energy: -74.095980 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -9.320 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: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -164.153457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.153457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.153457 (E_RNA) where: Base-Base interactions energy: -93.340 where: short stacking energy: -47.908 Base-Backbone interact. energy: 0.383 local terms energy: -71.196642 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -11.458 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -145.681260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.681260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.681260 (E_RNA) where: Base-Base interactions energy: -79.278 where: short stacking energy: -40.879 Base-Backbone interact. energy: -0.156 local terms energy: -66.246378 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -13.501 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: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -93.092002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.092002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.092002 (E_RNA) where: Base-Base interactions energy: -36.744 where: short stacking energy: -33.064 Base-Backbone interact. energy: -0.465 local terms energy: -55.883057 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -11.494 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -95.568972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.568972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.568972 (E_RNA) where: Base-Base interactions energy: -38.805 where: short stacking energy: -38.089 Base-Backbone interact. energy: -0.204 local terms energy: -56.560295 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -7.867 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -107.613589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.613589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.613589 (E_RNA) where: Base-Base interactions energy: -54.082 where: short stacking energy: -33.058 Base-Backbone interact. energy: -2.389 local terms energy: -51.143112 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -2.461 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -82.911613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.911613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.911613 (E_RNA) where: Base-Base interactions energy: -28.357 where: short stacking energy: -20.528 Base-Backbone interact. energy: 0.048 local terms energy: -54.602495 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: 0.246 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: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -257.731182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.731182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.731182 (E_RNA) where: Base-Base interactions energy: -168.956 where: short stacking energy: -72.852 Base-Backbone interact. energy: -0.007 local terms energy: -88.767680 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -254.850284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.850284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.850284 (E_RNA) where: Base-Base interactions energy: -163.969 where: short stacking energy: -78.877 Base-Backbone interact. energy: 1.391 local terms energy: -92.272304 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -197.461689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.461689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.461689 (E_RNA) where: Base-Base interactions energy: -127.187 where: short stacking energy: -54.456 Base-Backbone interact. energy: -0.279 local terms energy: -69.995739 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -11.964 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: 335 Temperature: 1.050000 Total energy: -190.153641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.153641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.153641 (E_RNA) where: Base-Base interactions energy: -109.302 where: short stacking energy: -67.660 Base-Backbone interact. energy: -0.818 local terms energy: -80.033349 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -140.076147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.076147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.076147 (E_RNA) where: Base-Base interactions energy: -75.819 where: short stacking energy: -35.182 Base-Backbone interact. energy: -0.724 local terms energy: -63.532830 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -144.537804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.537804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.537804 (E_RNA) where: Base-Base interactions energy: -82.432 where: short stacking energy: -37.354 Base-Backbone interact. energy: -0.094 local terms energy: -62.011124 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -90.224259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.224259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.224259 (E_RNA) where: Base-Base interactions energy: -36.645 where: short stacking energy: -25.711 Base-Backbone interact. energy: 7.516 local terms energy: -61.094954 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -2.493 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -88.849834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.849834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.849834 (E_RNA) where: Base-Base interactions energy: -33.927 where: short stacking energy: -29.085 Base-Backbone interact. energy: -0.258 local terms energy: -54.664618 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: 1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -93.772825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.772825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.772825 (E_RNA) where: Base-Base interactions energy: -30.804 where: short stacking energy: -29.254 Base-Backbone interact. energy: 1.570 local terms energy: -64.538936 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -85.753525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.753525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.753525 (E_RNA) where: Base-Base interactions energy: -31.141 where: short stacking energy: -31.141 Base-Backbone interact. energy: -0.010 local terms energy: -54.601779 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -6.074 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -9.930 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: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -255.776003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.776003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.776003 (E_RNA) where: Base-Base interactions energy: -172.276 where: short stacking energy: -71.926 Base-Backbone interact. energy: -0.243 local terms energy: -83.256775 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -260.815325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.815325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.815325 (E_RNA) where: Base-Base interactions energy: -176.415 where: short stacking energy: -76.100 Base-Backbone interact. energy: -0.020 local terms energy: -84.380455 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -179.676405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.676405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.676405 (E_RNA) where: Base-Base interactions energy: -102.363 where: short stacking energy: -45.538 Base-Backbone interact. energy: -0.796 local terms energy: -76.517258 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -12.517 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -176.179263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.179263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.179263 (E_RNA) where: Base-Base interactions energy: -103.503 where: short stacking energy: -58.994 Base-Backbone interact. energy: -0.039 local terms energy: -72.637740 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -159.427489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.427489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.427489 (E_RNA) where: Base-Base interactions energy: -83.013 where: short stacking energy: -42.548 Base-Backbone interact. energy: -0.023 local terms energy: -76.391444 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -119.024223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.024223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.024223 (E_RNA) where: Base-Base interactions energy: -53.316 where: short stacking energy: -33.552 Base-Backbone interact. energy: -0.539 local terms energy: -65.169844 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -89.784692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.784692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.784692 (E_RNA) where: Base-Base interactions energy: -27.736 where: short stacking energy: -20.107 Base-Backbone interact. energy: -1.008 local terms energy: -61.040554 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -94.565371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.565371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.565371 (E_RNA) where: Base-Base interactions energy: -37.495 where: short stacking energy: -36.708 Base-Backbone interact. energy: -0.225 local terms energy: -56.846083 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -4.013 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -90.169295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.169295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.169295 (E_RNA) where: Base-Base interactions energy: -29.105 where: short stacking energy: -29.105 Base-Backbone interact. energy: -0.170 local terms energy: -60.894282 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -89.195306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.195306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.195306 (E_RNA) where: Base-Base interactions energy: -47.524 where: short stacking energy: -25.651 Base-Backbone interact. energy: 1.482 local terms energy: -43.153019 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -263.342149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.342149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.342149 (E_RNA) where: Base-Base interactions energy: -173.996 where: short stacking energy: -77.923 Base-Backbone interact. energy: -0.380 local terms energy: -88.966151 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -268.715190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.715190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.715190 (E_RNA) where: Base-Base interactions energy: -176.095 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.192 local terms energy: -92.428393 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -27.376 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: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -165.980274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.980274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.980274 (E_RNA) where: Base-Base interactions energy: -96.837 where: short stacking energy: -46.133 Base-Backbone interact. energy: -0.414 local terms energy: -68.728481 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -203.121286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.121286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.121286 (E_RNA) where: Base-Base interactions energy: -124.639 where: short stacking energy: -58.086 Base-Backbone interact. energy: -0.267 local terms energy: -78.214463 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -185.714911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.714911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.714911 (E_RNA) where: Base-Base interactions energy: -115.699 where: short stacking energy: -51.111 Base-Backbone interact. energy: -0.086 local terms energy: -69.929832 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -107.514522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.514522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.514522 (E_RNA) where: Base-Base interactions energy: -38.793 where: short stacking energy: -38.661 Base-Backbone interact. energy: -0.246 local terms energy: -68.475299 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -10.655 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: 337 Temperature: 1.200000 Total energy: -102.664010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.664010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.664010 (E_RNA) where: Base-Base interactions energy: -46.092 where: short stacking energy: -29.264 Base-Backbone interact. energy: -0.064 local terms energy: -56.508496 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -1.456 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -86.391640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.391640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.391640 (E_RNA) where: Base-Base interactions energy: -32.457 where: short stacking energy: -23.620 Base-Backbone interact. energy: -0.117 local terms energy: -53.817828 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: 1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -87.611319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.611319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.611319 (E_RNA) where: Base-Base interactions energy: -31.593 where: short stacking energy: -31.593 Base-Backbone interact. energy: -0.579 local terms energy: -55.439079 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -82.642993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.642993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.642993 (E_RNA) where: Base-Base interactions energy: -30.945 where: short stacking energy: -22.849 Base-Backbone interact. energy: -0.836 local terms energy: -50.861828 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: 2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -265.204532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.204532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.204532 (E_RNA) where: Base-Base interactions energy: -175.643 where: short stacking energy: -77.157 Base-Backbone interact. energy: -0.305 local terms energy: -89.256875 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -259.635931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.635931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.635931 (E_RNA) where: Base-Base interactions energy: -166.774 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.085 local terms energy: -92.777331 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -14.009 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: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -200.285005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.285005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.285005 (E_RNA) where: Base-Base interactions energy: -112.272 where: short stacking energy: -53.579 Base-Backbone interact. energy: -0.586 local terms energy: -87.426755 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -175.851880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.851880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.851880 (E_RNA) where: Base-Base interactions energy: -101.518 where: short stacking energy: -53.128 Base-Backbone interact. energy: -0.989 local terms energy: -73.345254 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -174.582605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.582605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.582605 (E_RNA) where: Base-Base interactions energy: -102.261 where: short stacking energy: -43.867 Base-Backbone interact. energy: -0.757 local terms energy: -71.565495 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -13.524 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: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -116.744022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.744022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.744022 (E_RNA) where: Base-Base interactions energy: -46.252 where: short stacking energy: -46.452 Base-Backbone interact. energy: 0.269 local terms energy: -70.760873 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -94.053923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.053923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.053923 (E_RNA) where: Base-Base interactions energy: -45.140 where: short stacking energy: -21.119 Base-Backbone interact. energy: 2.127 local terms energy: -51.040856 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: 0.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -92.020754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.020754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.020754 (E_RNA) where: Base-Base interactions energy: -38.089 where: short stacking energy: -36.316 Base-Backbone interact. energy: -0.149 local terms energy: -53.783185 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -7.655 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -100.205423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.205423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.205423 (E_RNA) where: Base-Base interactions energy: -38.143 where: short stacking energy: -36.988 Base-Backbone interact. energy: -0.416 local terms energy: -61.647038 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -9.789 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: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -71.062914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.062914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.062914 (E_RNA) where: Base-Base interactions energy: -15.486 where: short stacking energy: -15.486 Base-Backbone interact. energy: -1.057 local terms energy: -54.519425 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -4.937 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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -258.773208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.773208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.773208 (E_RNA) where: Base-Base interactions energy: -177.696 where: short stacking energy: -72.432 Base-Backbone interact. energy: -0.281 local terms energy: -80.795880 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -258.882148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.882148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.882148 (E_RNA) where: Base-Base interactions energy: -172.565 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.026 local terms energy: -86.291230 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -24.043 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: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -206.260963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.260963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.260963 (E_RNA) where: Base-Base interactions energy: -122.466 where: short stacking energy: -63.143 Base-Backbone interact. energy: -0.098 local terms energy: -83.697169 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -176.041712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.041712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.041712 (E_RNA) where: Base-Base interactions energy: -104.469 where: short stacking energy: -59.777 Base-Backbone interact. energy: -0.405 local terms energy: -71.167869 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -11.541 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: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -165.265285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.265285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.265285 (E_RNA) where: Base-Base interactions energy: -95.049 where: short stacking energy: -50.227 Base-Backbone interact. energy: 0.196 local terms energy: -70.412449 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -109.969402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.969402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.969402 (E_RNA) where: Base-Base interactions energy: -41.102 where: short stacking energy: -32.448 Base-Backbone interact. energy: -0.476 local terms energy: -68.391755 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -9.730 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: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -108.797440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.797440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.797440 (E_RNA) where: Base-Base interactions energy: -53.675 where: short stacking energy: -30.939 Base-Backbone interact. energy: -0.287 local terms energy: -54.835611 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -98.944149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.944149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.944149 (E_RNA) where: Base-Base interactions energy: -38.265 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.576 local terms energy: -60.103783 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -80.872547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.872547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.872547 (E_RNA) where: Base-Base interactions energy: -36.289 where: short stacking energy: -21.052 Base-Backbone interact. energy: -0.350 local terms energy: -44.233125 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -3.537 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -81.196726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.196726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.196726 (E_RNA) where: Base-Base interactions energy: -22.459 where: short stacking energy: -13.397 Base-Backbone interact. energy: -0.244 local terms energy: -58.493939 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: 0.024 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -258.012348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.012348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.012348 (E_RNA) where: Base-Base interactions energy: -168.806 where: short stacking energy: -68.438 Base-Backbone interact. energy: -0.002 local terms energy: -89.204523 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -24.660 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: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -255.023658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.023658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.023658 (E_RNA) where: Base-Base interactions energy: -168.654 where: short stacking energy: -73.968 Base-Backbone interact. energy: -0.895 local terms energy: -85.474731 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -191.184275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.184275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.184275 (E_RNA) where: Base-Base interactions energy: -110.210 where: short stacking energy: -52.589 Base-Backbone interact. energy: -0.639 local terms energy: -80.335118 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -173.059819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.059819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.059819 (E_RNA) where: Base-Base interactions energy: -99.828 where: short stacking energy: -47.304 Base-Backbone interact. energy: -0.084 local terms energy: -73.147628 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -105.571906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.571906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.571906 (E_RNA) where: Base-Base interactions energy: -38.261 where: short stacking energy: -31.782 Base-Backbone interact. energy: -0.060 local terms energy: -67.250916 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -151.821163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.821163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.821163 (E_RNA) where: Base-Base interactions energy: -93.477 where: short stacking energy: -53.544 Base-Backbone interact. energy: -0.117 local terms energy: -58.227248 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -97.165796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.165796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.165796 (E_RNA) where: Base-Base interactions energy: -31.789 where: short stacking energy: -16.992 Base-Backbone interact. energy: -0.132 local terms energy: -65.244371 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: 0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -101.516926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.516926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.516926 (E_RNA) where: Base-Base interactions energy: -40.841 where: short stacking energy: -26.067 Base-Backbone interact. energy: -0.146 local terms energy: -60.529970 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -86.065299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.065299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.065299 (E_RNA) where: Base-Base interactions energy: -24.873 where: short stacking energy: -24.096 Base-Backbone interact. energy: -1.021 local terms energy: -60.171555 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -97.453588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.453588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.453588 (E_RNA) where: Base-Base interactions energy: -50.379 where: short stacking energy: -24.458 Base-Backbone interact. energy: 0.026 local terms energy: -47.100127 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -2.963 tors. eta vs tors. theta energy: 2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -254.312021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.312021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.312021 (E_RNA) where: Base-Base interactions energy: -163.974 where: short stacking energy: -73.723 Base-Backbone interact. energy: -0.078 local terms energy: -90.260475 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -257.952521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.952521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.952521 (E_RNA) where: Base-Base interactions energy: -171.928 where: short stacking energy: -75.520 Base-Backbone interact. energy: -0.393 local terms energy: -85.631461 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -194.192759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.192759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.192759 (E_RNA) where: Base-Base interactions energy: -112.857 where: short stacking energy: -65.123 Base-Backbone interact. energy: -0.197 local terms energy: -81.138590 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -189.966948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.966948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.966948 (E_RNA) where: Base-Base interactions energy: -107.337 where: short stacking energy: -56.091 Base-Backbone interact. energy: -0.028 local terms energy: -82.601845 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -17.208 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: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -115.346284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.346284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.346284 (E_RNA) where: Base-Base interactions energy: -50.621 where: short stacking energy: -36.908 Base-Backbone interact. energy: -0.158 local terms energy: -64.567883 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -152.758275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.758275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.758275 (E_RNA) where: Base-Base interactions energy: -94.792 where: short stacking energy: -34.315 Base-Backbone interact. energy: -0.351 local terms energy: -57.614946 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -4.362 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: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -88.978257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.978257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.978257 (E_RNA) where: Base-Base interactions energy: -32.855 where: short stacking energy: -32.855 Base-Backbone interact. energy: -0.167 local terms energy: -55.956330 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: 1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -81.891030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.891030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.891030 (E_RNA) where: Base-Base interactions energy: -36.407 where: short stacking energy: -36.407 Base-Backbone interact. energy: -0.759 local terms energy: -44.725402 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -87.113302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.113302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.113302 (E_RNA) where: Base-Base interactions energy: -36.522 where: short stacking energy: -36.522 Base-Backbone interact. energy: -0.356 local terms energy: -50.235949 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -84.373377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.373377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.373377 (E_RNA) where: Base-Base interactions energy: -35.221 where: short stacking energy: -15.429 Base-Backbone interact. energy: 0.462 local terms energy: -49.613652 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: 2.576 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: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -268.711728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.711728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.711728 (E_RNA) where: Base-Base interactions energy: -184.674 where: short stacking energy: -80.921 Base-Backbone interact. energy: -0.075 local terms energy: -83.962510 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -26.670 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: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -260.904528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.904528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.904528 (E_RNA) where: Base-Base interactions energy: -171.793 where: short stacking energy: -71.670 Base-Backbone interact. energy: -0.429 local terms energy: -88.682992 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -188.941865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.941865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.941865 (E_RNA) where: Base-Base interactions energy: -106.517 where: short stacking energy: -47.656 Base-Backbone interact. energy: -0.172 local terms energy: -82.253635 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -16.635 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -188.635923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.635923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.635923 (E_RNA) where: Base-Base interactions energy: -115.262 where: short stacking energy: -60.874 Base-Backbone interact. energy: -0.051 local terms energy: -73.323692 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -19.027 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -147.091956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.091956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.091956 (E_RNA) where: Base-Base interactions energy: -88.213 where: short stacking energy: -42.543 Base-Backbone interact. energy: -0.112 local terms energy: -58.766884 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -9.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -122.197989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.197989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.197989 (E_RNA) where: Base-Base interactions energy: -53.986 where: short stacking energy: -43.279 Base-Backbone interact. energy: -0.087 local terms energy: -68.125728 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -100.041750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.041750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.041750 (E_RNA) where: Base-Base interactions energy: -44.143 where: short stacking energy: -34.482 Base-Backbone interact. energy: -1.079 local terms energy: -54.820250 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -7.816 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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -96.034052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.034052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.034052 (E_RNA) where: Base-Base interactions energy: -41.508 where: short stacking energy: -18.494 Base-Backbone interact. energy: -1.702 local terms energy: -52.824106 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -79.871113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.871113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.871113 (E_RNA) where: Base-Base interactions energy: -33.398 where: short stacking energy: -25.195 Base-Backbone interact. energy: -0.476 local terms energy: -45.996713 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -0.916 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -81.110759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.110759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.110759 (E_RNA) where: Base-Base interactions energy: -27.433 where: short stacking energy: -27.433 Base-Backbone interact. energy: 0.454 local terms energy: -54.131461 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -10.462 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: 343 Temperature: 0.900000 Total energy: -268.561313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.561313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.561313 (E_RNA) where: Base-Base interactions energy: -178.153 where: short stacking energy: -81.626 Base-Backbone interact. energy: -0.131 local terms energy: -90.277044 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -256.702506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.702506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.702506 (E_RNA) where: Base-Base interactions energy: -172.239 where: short stacking energy: -71.149 Base-Backbone interact. energy: -0.015 local terms energy: -84.448040 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -21.301 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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -190.483080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.483080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.483080 (E_RNA) where: Base-Base interactions energy: -112.317 where: short stacking energy: -60.617 Base-Backbone interact. energy: -0.023 local terms energy: -78.143023 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -188.610034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.610034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.610034 (E_RNA) where: Base-Base interactions energy: -118.063 where: short stacking energy: -72.711 Base-Backbone interact. energy: 1.308 local terms energy: -71.855067 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -10.776 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -8.585 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -172.947565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.947565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.947565 (E_RNA) where: Base-Base interactions energy: -103.245 where: short stacking energy: -53.800 Base-Backbone interact. energy: -0.277 local terms energy: -69.425718 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -101.123041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.123041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.123041 (E_RNA) where: Base-Base interactions energy: -37.459 where: short stacking energy: -25.008 Base-Backbone interact. energy: -0.142 local terms energy: -63.521737 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -5.631 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: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -98.812270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.812270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.812270 (E_RNA) where: Base-Base interactions energy: -40.924 where: short stacking energy: -29.098 Base-Backbone interact. energy: -0.171 local terms energy: -57.717084 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -0.619 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: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -95.428952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.428952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.428952 (E_RNA) where: Base-Base interactions energy: -40.730 where: short stacking energy: -30.746 Base-Backbone interact. energy: -0.342 local terms energy: -54.357086 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -6.747 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: 343 Temperature: 1.300000 Total energy: -85.469132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.469132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.469132 (E_RNA) where: Base-Base interactions energy: -27.132 where: short stacking energy: -22.135 Base-Backbone interact. energy: 1.861 local terms energy: -60.197730 where: bonds (distance) C4'-P energy: -7.851 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -14.519 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: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -81.477651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.477651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.477651 (E_RNA) where: Base-Base interactions energy: -25.785 where: short stacking energy: -25.785 Base-Backbone interact. energy: -0.027 local terms energy: -55.665396 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -1.326 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: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -264.192735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.192735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.192735 (E_RNA) where: Base-Base interactions energy: -176.266 where: short stacking energy: -77.793 Base-Backbone interact. energy: 0.323 local terms energy: -88.249225 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -26.279 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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -258.500296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.500296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.500296 (E_RNA) where: Base-Base interactions energy: -169.854 where: short stacking energy: -77.273 Base-Backbone interact. energy: -0.691 local terms energy: -87.954788 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -25.170 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -193.312939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.312939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.312939 (E_RNA) where: Base-Base interactions energy: -119.897 where: short stacking energy: -62.188 Base-Backbone interact. energy: -0.014 local terms energy: -73.401973 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -16.586 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: 344 Temperature: 1.050000 Total energy: -179.207574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.207574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.207574 (E_RNA) where: Base-Base interactions energy: -105.018 where: short stacking energy: -58.248 Base-Backbone interact. energy: 0.572 local terms energy: -74.761647 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -170.335647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.335647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.335647 (E_RNA) where: Base-Base interactions energy: -101.678 where: short stacking energy: -51.786 Base-Backbone interact. energy: -0.561 local terms energy: -68.096117 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -116.852446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.852446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.852446 (E_RNA) where: Base-Base interactions energy: -53.608 where: short stacking energy: -28.376 Base-Backbone interact. energy: -0.324 local terms energy: -62.920021 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -91.809821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.809821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.809821 (E_RNA) where: Base-Base interactions energy: -35.471 where: short stacking energy: -30.197 Base-Backbone interact. energy: -0.304 local terms energy: -56.034057 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -98.202240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.202240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.202240 (E_RNA) where: Base-Base interactions energy: -36.623 where: short stacking energy: -33.939 Base-Backbone interact. energy: -2.378 local terms energy: -59.201072 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -5.040 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: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -105.218695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.218695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.218695 (E_RNA) where: Base-Base interactions energy: -40.044 where: short stacking energy: -24.062 Base-Backbone interact. energy: -0.057 local terms energy: -65.117918 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -71.644552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.644552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.644552 (E_RNA) where: Base-Base interactions energy: -24.695 where: short stacking energy: -20.913 Base-Backbone interact. energy: -0.238 local terms energy: -46.711775 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -2.023 tors. eta vs tors. theta energy: 3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -259.051071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.051071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.051071 (E_RNA) where: Base-Base interactions energy: -166.316 where: short stacking energy: -78.692 Base-Backbone interact. energy: 0.232 local terms energy: -92.966588 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -11.701 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: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -263.001116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.001116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.001116 (E_RNA) where: Base-Base interactions energy: -173.717 where: short stacking energy: -76.928 Base-Backbone interact. energy: -0.000 local terms energy: -89.284103 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -175.969946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.969946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.969946 (E_RNA) where: Base-Base interactions energy: -95.753 where: short stacking energy: -57.292 Base-Backbone interact. energy: -0.369 local terms energy: -79.847481 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -169.564359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.564359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.564359 (E_RNA) where: Base-Base interactions energy: -97.244 where: short stacking energy: -49.098 Base-Backbone interact. energy: -0.719 local terms energy: -71.601512 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -197.859315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.859315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.859315 (E_RNA) where: Base-Base interactions energy: -122.726 where: short stacking energy: -59.138 Base-Backbone interact. energy: -0.214 local terms energy: -74.919364 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -96.796540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.796540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.796540 (E_RNA) where: Base-Base interactions energy: -45.048 where: short stacking energy: -26.409 Base-Backbone interact. energy: -0.290 local terms energy: -51.458435 where: bonds (distance) C4'-P energy: -9.388 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: 2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -116.874960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.874960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.874960 (E_RNA) where: Base-Base interactions energy: -57.043 where: short stacking energy: -30.365 Base-Backbone interact. energy: -0.151 local terms energy: -59.681069 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -94.733964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.733964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.733964 (E_RNA) where: Base-Base interactions energy: -32.811 where: short stacking energy: -30.000 Base-Backbone interact. energy: 0.117 local terms energy: -62.040394 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -2.613 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: 345 Temperature: 1.300000 Total energy: -88.808998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.808998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.808998 (E_RNA) where: Base-Base interactions energy: -38.809 where: short stacking energy: -18.796 Base-Backbone interact. energy: -0.284 local terms energy: -49.716329 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -0.089 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: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -85.075045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.075045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.075045 (E_RNA) where: Base-Base interactions energy: -29.264 where: short stacking energy: -23.527 Base-Backbone interact. energy: -0.181 local terms energy: -55.629273 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -7.324 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -261.651543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.651543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.651543 (E_RNA) where: Base-Base interactions energy: -170.681 where: short stacking energy: -76.558 Base-Backbone interact. energy: -0.040 local terms energy: -90.930498 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -257.810411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.810411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.810411 (E_RNA) where: Base-Base interactions energy: -176.291 where: short stacking energy: -70.342 Base-Backbone interact. energy: -0.165 local terms energy: -81.354870 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -7.938 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -174.631850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.631850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.631850 (E_RNA) where: Base-Base interactions energy: -109.595 where: short stacking energy: -56.707 Base-Backbone interact. energy: -0.267 local terms energy: -64.769709 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -11.019 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -176.147060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.147060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.147060 (E_RNA) where: Base-Base interactions energy: -96.135 where: short stacking energy: -55.685 Base-Backbone interact. energy: -0.352 local terms energy: -79.660234 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -13.503 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -191.783897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.783897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.783897 (E_RNA) where: Base-Base interactions energy: -121.544 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.142 local terms energy: -70.098524 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -6.709 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -10.228 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: 346 Temperature: 1.150000 Total energy: -96.270552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.270552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.270552 (E_RNA) where: Base-Base interactions energy: -43.654 where: short stacking energy: -41.113 Base-Backbone interact. energy: -0.035 local terms energy: -52.581699 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -4.288 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: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -92.999618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.999618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.999618 (E_RNA) where: Base-Base interactions energy: -40.280 where: short stacking energy: -28.441 Base-Backbone interact. energy: -0.102 local terms energy: -52.617602 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -9.410 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -91.219048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.219048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.219048 (E_RNA) where: Base-Base interactions energy: -42.372 where: short stacking energy: -33.170 Base-Backbone interact. energy: -0.386 local terms energy: -48.461314 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -8.850 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -88.033605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.033605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.033605 (E_RNA) where: Base-Base interactions energy: -31.594 where: short stacking energy: -31.594 Base-Backbone interact. energy: 0.872 local terms energy: -57.311214 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -78.040957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.040957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.040957 (E_RNA) where: Base-Base interactions energy: -30.250 where: short stacking energy: -24.993 Base-Backbone interact. energy: -0.079 local terms energy: -47.711980 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -3.054 tors. eta vs tors. theta energy: 1.902 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: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -271.689621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.689621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.689621 (E_RNA) where: Base-Base interactions energy: -182.429 where: short stacking energy: -83.375 Base-Backbone interact. energy: -0.003 local terms energy: -89.257472 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -254.101537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.101537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.101537 (E_RNA) where: Base-Base interactions energy: -169.439 where: short stacking energy: -76.854 Base-Backbone interact. energy: -0.261 local terms energy: -84.401552 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -176.592336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.592336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.592336 (E_RNA) where: Base-Base interactions energy: -105.049 where: short stacking energy: -55.598 Base-Backbone interact. energy: -0.042 local terms energy: -71.500393 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -11.283 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: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -178.887016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.887016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.887016 (E_RNA) where: Base-Base interactions energy: -116.277 where: short stacking energy: -46.883 Base-Backbone interact. energy: -0.713 local terms energy: -61.896943 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -8.488 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -174.714373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.714373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.714373 (E_RNA) where: Base-Base interactions energy: -110.344 where: short stacking energy: -56.201 Base-Backbone interact. energy: -0.159 local terms energy: -64.210586 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -98.848473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.848473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.848473 (E_RNA) where: Base-Base interactions energy: -38.684 where: short stacking energy: -36.643 Base-Backbone interact. energy: -0.322 local terms energy: -59.841966 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -3.386 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -94.752038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.752038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.752038 (E_RNA) where: Base-Base interactions energy: -31.569 where: short stacking energy: -30.263 Base-Backbone interact. energy: -0.793 local terms energy: -62.390762 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -5.938 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: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -95.650289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.650289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.650289 (E_RNA) where: Base-Base interactions energy: -32.984 where: short stacking energy: -32.984 Base-Backbone interact. energy: -0.139 local terms energy: -62.526613 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -92.071886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.071886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.071886 (E_RNA) where: Base-Base interactions energy: -33.604 where: short stacking energy: -29.655 Base-Backbone interact. energy: -0.017 local terms energy: -58.451048 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -9.994 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -77.430249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.430249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.430249 (E_RNA) where: Base-Base interactions energy: -23.421 where: short stacking energy: -17.074 Base-Backbone interact. energy: 2.068 local terms energy: -56.077205 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -10.354 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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -264.945077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.945077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.945077 (E_RNA) where: Base-Base interactions energy: -177.326 where: short stacking energy: -82.857 Base-Backbone interact. energy: -0.522 local terms energy: -87.096993 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -12.881 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: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -258.648299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.648299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.648299 (E_RNA) where: Base-Base interactions energy: -174.205 where: short stacking energy: -65.540 Base-Backbone interact. energy: -0.093 local terms energy: -84.351219 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -7.788 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: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -187.589512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.589512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.589512 (E_RNA) where: Base-Base interactions energy: -124.390 where: short stacking energy: -58.729 Base-Backbone interact. energy: 0.131 local terms energy: -63.330740 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -6.611 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -199.490853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.490853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.490853 (E_RNA) where: Base-Base interactions energy: -124.720 where: short stacking energy: -53.256 Base-Backbone interact. energy: -0.976 local terms energy: -73.794851 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -8.221 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: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -164.621537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.621537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.621537 (E_RNA) where: Base-Base interactions energy: -92.891 where: short stacking energy: -43.556 Base-Backbone interact. energy: -1.712 local terms energy: -70.017943 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -114.023221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.023221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.023221 (E_RNA) where: Base-Base interactions energy: -56.335 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.071 local terms energy: -57.617272 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -97.783195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.783195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.783195 (E_RNA) where: Base-Base interactions energy: -43.697 where: short stacking energy: -40.494 Base-Backbone interact. energy: -0.079 local terms energy: -54.007238 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -1.626 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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -86.521778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.521778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.521778 (E_RNA) where: Base-Base interactions energy: -35.861 where: short stacking energy: -26.130 Base-Backbone interact. energy: -0.222 local terms energy: -50.438726 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -2.426 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: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -117.148901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.148901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.148901 (E_RNA) where: Base-Base interactions energy: -69.469 where: short stacking energy: -30.200 Base-Backbone interact. energy: -0.327 local terms energy: -47.352825 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -74.599659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.599659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.599659 (E_RNA) where: Base-Base interactions energy: -17.345 where: short stacking energy: -18.145 Base-Backbone interact. energy: -0.228 local terms energy: -57.027018 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: 1.584 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: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -263.642197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.642197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.642197 (E_RNA) where: Base-Base interactions energy: -173.726 where: short stacking energy: -81.894 Base-Backbone interact. energy: -0.001 local terms energy: -89.914940 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -24.207 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: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -260.199034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.199034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.199034 (E_RNA) where: Base-Base interactions energy: -169.446 where: short stacking energy: -77.991 Base-Backbone interact. energy: -0.043 local terms energy: -90.710246 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -9.395 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: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -203.697013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.697013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.697013 (E_RNA) where: Base-Base interactions energy: -132.806 where: short stacking energy: -48.892 Base-Backbone interact. energy: -0.256 local terms energy: -70.635504 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -12.209 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -209.380010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.380010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.380010 (E_RNA) where: Base-Base interactions energy: -140.978 where: short stacking energy: -51.634 Base-Backbone interact. energy: 2.495 local terms energy: -70.896530 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -10.371 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -19.439 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -191.069363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.069363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.069363 (E_RNA) where: Base-Base interactions energy: -119.130 where: short stacking energy: -62.678 Base-Backbone interact. energy: -0.014 local terms energy: -71.925322 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -123.029551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.029551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.029551 (E_RNA) where: Base-Base interactions energy: -58.152 where: short stacking energy: -31.371 Base-Backbone interact. energy: -0.010 local terms energy: -64.867342 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -10.213 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: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -103.638667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.638667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.638667 (E_RNA) where: Base-Base interactions energy: -37.664 where: short stacking energy: -36.714 Base-Backbone interact. energy: -1.248 local terms energy: -64.726267 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -7.787 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: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -123.578918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.578918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.578918 (E_RNA) where: Base-Base interactions energy: -59.614 where: short stacking energy: -27.735 Base-Backbone interact. energy: -0.868 local terms energy: -63.096664 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -11.620 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: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -80.917741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.917741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.917741 (E_RNA) where: Base-Base interactions energy: -33.947 where: short stacking energy: -26.995 Base-Backbone interact. energy: -0.293 local terms energy: -46.677761 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: 2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -79.235796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.235796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.235796 (E_RNA) where: Base-Base interactions energy: -29.151 where: short stacking energy: -24.697 Base-Backbone interact. energy: 0.575 local terms energy: -50.659818 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -7.651 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: 1.483 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -263.245004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.245004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.245004 (E_RNA) where: Base-Base interactions energy: -164.850 where: short stacking energy: -77.455 Base-Backbone interact. energy: -0.377 local terms energy: -98.017616 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -257.737328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.737328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.737328 (E_RNA) where: Base-Base interactions energy: -165.332 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.040 local terms energy: -92.364993 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -11.186 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: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -228.996745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.996745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.996745 (E_RNA) where: Base-Base interactions energy: -148.437 where: short stacking energy: -54.445 Base-Backbone interact. energy: -0.293 local terms energy: -80.266496 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -18.050 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -211.445573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.445573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.445573 (E_RNA) where: Base-Base interactions energy: -131.970 where: short stacking energy: -61.959 Base-Backbone interact. energy: 0.634 local terms energy: -80.109726 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -174.629317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.629317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.629317 (E_RNA) where: Base-Base interactions energy: -101.094 where: short stacking energy: -45.187 Base-Backbone interact. energy: -0.081 local terms energy: -73.454400 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -123.034777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.034777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.034777 (E_RNA) where: Base-Base interactions energy: -63.281 where: short stacking energy: -36.997 Base-Backbone interact. energy: -0.451 local terms energy: -59.301820 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -109.711710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.711710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.711710 (E_RNA) where: Base-Base interactions energy: -41.859 where: short stacking energy: -41.859 Base-Backbone interact. energy: -0.008 local terms energy: -67.844078 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -92.358369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.358369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.358369 (E_RNA) where: Base-Base interactions energy: -35.572 where: short stacking energy: -28.919 Base-Backbone interact. energy: -0.195 local terms energy: -56.591830 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -4.090 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: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -83.612565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.612565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.612565 (E_RNA) where: Base-Base interactions energy: -24.339 where: short stacking energy: -24.339 Base-Backbone interact. energy: -0.113 local terms energy: -59.160658 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -1.192 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: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -86.970951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.970951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.970951 (E_RNA) where: Base-Base interactions energy: -35.122 where: short stacking energy: -35.122 Base-Backbone interact. energy: 0.448 local terms energy: -52.297828 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -2.025 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -266.193825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.193825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.193825 (E_RNA) where: Base-Base interactions energy: -174.033 where: short stacking energy: -76.675 Base-Backbone interact. energy: 0.091 local terms energy: -92.251564 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -27.074 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -259.347457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.347457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.347457 (E_RNA) where: Base-Base interactions energy: -170.261 where: short stacking energy: -70.398 Base-Backbone interact. energy: -0.302 local terms energy: -88.783961 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -10.696 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: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -226.450111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.450111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.450111 (E_RNA) where: Base-Base interactions energy: -156.243 where: short stacking energy: -68.202 Base-Backbone interact. energy: -0.449 local terms energy: -69.757769 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -16.709 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: 351 Temperature: 1.050000 Total energy: -208.072520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.072520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.072520 (E_RNA) where: Base-Base interactions energy: -137.910 where: short stacking energy: -54.396 Base-Backbone interact. energy: -0.372 local terms energy: -69.789913 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -182.760593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.760593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.760593 (E_RNA) where: Base-Base interactions energy: -109.063 where: short stacking energy: -51.838 Base-Backbone interact. energy: -0.818 local terms energy: -72.879467 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -14.049 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -94.930492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.930492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.930492 (E_RNA) where: Base-Base interactions energy: -32.529 where: short stacking energy: -28.134 Base-Backbone interact. energy: -0.159 local terms energy: -62.242703 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -4.143 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: 351 Temperature: 1.200000 Total energy: -101.815163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.815163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.815163 (E_RNA) where: Base-Base interactions energy: -46.253 where: short stacking energy: -33.325 Base-Backbone interact. energy: -0.376 local terms energy: -55.185407 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -87.458874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.458874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.458874 (E_RNA) where: Base-Base interactions energy: -32.595 where: short stacking energy: -31.480 Base-Backbone interact. energy: 0.336 local terms energy: -55.199406 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -5.212 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -94.217533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.217533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.217533 (E_RNA) where: Base-Base interactions energy: -34.046 where: short stacking energy: -34.046 Base-Backbone interact. energy: 2.174 local terms energy: -62.345021 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -89.695766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.695766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.695766 (E_RNA) where: Base-Base interactions energy: -32.722 where: short stacking energy: -29.501 Base-Backbone interact. energy: -0.894 local terms energy: -56.078962 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -259.517816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.517816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.517816 (E_RNA) where: Base-Base interactions energy: -171.386 where: short stacking energy: -71.783 Base-Backbone interact. energy: -0.004 local terms energy: -88.127516 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -262.465743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.465743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.465743 (E_RNA) where: Base-Base interactions energy: -177.388 where: short stacking energy: -78.419 Base-Backbone interact. energy: -0.008 local terms energy: -85.069108 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -234.378006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.378006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.378006 (E_RNA) where: Base-Base interactions energy: -147.632 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.933 local terms energy: -85.813095 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -207.460975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.460975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.460975 (E_RNA) where: Base-Base interactions energy: -135.714 where: short stacking energy: -54.956 Base-Backbone interact. energy: -0.660 local terms energy: -71.086161 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -181.493554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.493554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.493554 (E_RNA) where: Base-Base interactions energy: -108.135 where: short stacking energy: -54.787 Base-Backbone interact. energy: -0.139 local terms energy: -73.219645 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -104.062187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.062187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.062187 (E_RNA) where: Base-Base interactions energy: -40.405 where: short stacking energy: -26.661 Base-Backbone interact. energy: -0.484 local terms energy: -63.172968 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -2.170 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: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -94.341804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.341804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.341804 (E_RNA) where: Base-Base interactions energy: -40.612 where: short stacking energy: -35.300 Base-Backbone interact. energy: -0.194 local terms energy: -53.535949 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -4.327 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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -101.760167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.760167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.760167 (E_RNA) where: Base-Base interactions energy: -34.757 where: short stacking energy: -34.757 Base-Backbone interact. energy: -0.026 local terms energy: -66.977863 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -82.624923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.624923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.624923 (E_RNA) where: Base-Base interactions energy: -32.408 where: short stacking energy: -31.869 Base-Backbone interact. energy: -0.194 local terms energy: -50.023754 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -78.196091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.196091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.196091 (E_RNA) where: Base-Base interactions energy: -36.406 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.244 local terms energy: -41.546035 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -9.060 flat angles P-C4'-P energy: -7.177 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -264.966015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.966015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.966015 (E_RNA) where: Base-Base interactions energy: -179.694 where: short stacking energy: -79.361 Base-Backbone interact. energy: -0.002 local terms energy: -85.270482 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -242.420916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.420916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.420916 (E_RNA) where: Base-Base interactions energy: -154.641 where: short stacking energy: -68.622 Base-Backbone interact. energy: -0.835 local terms energy: -86.944925 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -261.930923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.930923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.930923 (E_RNA) where: Base-Base interactions energy: -166.598 where: short stacking energy: -75.860 Base-Backbone interact. energy: -0.048 local terms energy: -95.285270 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -24.978 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -196.577357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.577357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.577357 (E_RNA) where: Base-Base interactions energy: -123.999 where: short stacking energy: -54.673 Base-Backbone interact. energy: -0.094 local terms energy: -72.484733 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -12.956 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: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -196.639471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.639471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.639471 (E_RNA) where: Base-Base interactions energy: -136.344 where: short stacking energy: -49.587 Base-Backbone interact. energy: -0.081 local terms energy: -60.214669 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -8.042 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: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -102.958785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.958785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.958785 (E_RNA) where: Base-Base interactions energy: -41.466 where: short stacking energy: -34.068 Base-Backbone interact. energy: -0.873 local terms energy: -60.620441 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -9.254 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: 353 Temperature: 1.200000 Total energy: -87.275551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.275551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.275551 (E_RNA) where: Base-Base interactions energy: -28.581 where: short stacking energy: -29.281 Base-Backbone interact. energy: -0.321 local terms energy: -58.373261 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: 2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -114.809146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.809146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.809146 (E_RNA) where: Base-Base interactions energy: -56.924 where: short stacking energy: -32.103 Base-Backbone interact. energy: 0.552 local terms energy: -58.436875 where: bonds (distance) C4'-P energy: -7.332 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -87.099371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.099371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.099371 (E_RNA) where: Base-Base interactions energy: -37.238 where: short stacking energy: -25.878 Base-Backbone interact. energy: 2.663 local terms energy: -52.524038 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -8.804 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -4.761 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -81.267563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.267563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.267563 (E_RNA) where: Base-Base interactions energy: -24.809 where: short stacking energy: -24.809 Base-Backbone interact. energy: -0.179 local terms energy: -56.278821 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -10.060 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: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -267.110323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.110323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.110323 (E_RNA) where: Base-Base interactions energy: -178.640 where: short stacking energy: -72.853 Base-Backbone interact. energy: -0.136 local terms energy: -88.334439 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -229.204134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.204134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.204134 (E_RNA) where: Base-Base interactions energy: -149.149 where: short stacking energy: -62.897 Base-Backbone interact. energy: -0.865 local terms energy: -79.189538 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -8.262 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: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -254.820379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.820379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.820379 (E_RNA) where: Base-Base interactions energy: -175.447 where: short stacking energy: -80.505 Base-Backbone interact. energy: -0.021 local terms energy: -79.352786 where: bonds (distance) C4'-P energy: -9.996 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -7.715 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: 354 Temperature: 1.050000 Total energy: -204.414959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.414959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.414959 (E_RNA) where: Base-Base interactions energy: -130.780 where: short stacking energy: -60.493 Base-Backbone interact. energy: -0.085 local terms energy: -73.550449 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -190.809612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.809612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.809612 (E_RNA) where: Base-Base interactions energy: -131.535 where: short stacking energy: -46.376 Base-Backbone interact. energy: -0.781 local terms energy: -58.494284 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -104.764830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.764830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.764830 (E_RNA) where: Base-Base interactions energy: -39.527 where: short stacking energy: -31.385 Base-Backbone interact. energy: -0.247 local terms energy: -64.990647 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -10.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -107.386290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.386290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.386290 (E_RNA) where: Base-Base interactions energy: -43.112 where: short stacking energy: -23.745 Base-Backbone interact. energy: -0.523 local terms energy: -63.750827 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -88.841937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.841937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.841937 (E_RNA) where: Base-Base interactions energy: -27.611 where: short stacking energy: -25.272 Base-Backbone interact. energy: -1.045 local terms energy: -60.185691 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -88.117778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.117778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.117778 (E_RNA) where: Base-Base interactions energy: -35.241 where: short stacking energy: -34.000 Base-Backbone interact. energy: -0.485 local terms energy: -52.392319 where: bonds (distance) C4'-P energy: -6.223 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -3.420 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -79.961036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.961036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.961036 (E_RNA) where: Base-Base interactions energy: -29.863 where: short stacking energy: -26.034 Base-Backbone interact. energy: -0.215 local terms energy: -49.883145 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -3.197 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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -265.048889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.048889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.048889 (E_RNA) where: Base-Base interactions energy: -166.652 where: short stacking energy: -76.640 Base-Backbone interact. energy: -0.049 local terms energy: -98.347318 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -10.830 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: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -258.510824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.510824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.510824 (E_RNA) where: Base-Base interactions energy: -169.084 where: short stacking energy: -71.385 Base-Backbone interact. energy: -0.157 local terms energy: -89.269611 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -229.902474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.902474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.902474 (E_RNA) where: Base-Base interactions energy: -150.621 where: short stacking energy: -64.811 Base-Backbone interact. energy: -1.076 local terms energy: -78.205098 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -10.564 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: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -197.283899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.283899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.283899 (E_RNA) where: Base-Base interactions energy: -120.623 where: short stacking energy: -57.732 Base-Backbone interact. energy: -0.783 local terms energy: -75.878214 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -17.410 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -181.048535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.048535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.048535 (E_RNA) where: Base-Base interactions energy: -108.487 where: short stacking energy: -56.062 Base-Backbone interact. energy: -0.103 local terms energy: -72.458243 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -89.655275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.655275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.655275 (E_RNA) where: Base-Base interactions energy: -36.787 where: short stacking energy: -29.554 Base-Backbone interact. energy: -0.013 local terms energy: -52.856089 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -9.452 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: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -98.758927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.758927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.758927 (E_RNA) where: Base-Base interactions energy: -45.819 where: short stacking energy: -45.603 Base-Backbone interact. energy: -0.996 local terms energy: -51.944257 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -91.168055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.168055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.168055 (E_RNA) where: Base-Base interactions energy: -30.980 where: short stacking energy: -22.912 Base-Backbone interact. energy: -0.557 local terms energy: -59.631980 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.517 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: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -76.210691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.210691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.210691 (E_RNA) where: Base-Base interactions energy: -17.674 where: short stacking energy: -14.028 Base-Backbone interact. energy: 0.444 local terms energy: -58.980303 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -9.432 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -81.991207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.991207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.991207 (E_RNA) where: Base-Base interactions energy: -18.770 where: short stacking energy: -17.644 Base-Backbone interact. energy: -0.252 local terms energy: -62.970070 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -262.882903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.882903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.882903 (E_RNA) where: Base-Base interactions energy: -171.344 where: short stacking energy: -75.520 Base-Backbone interact. energy: -0.020 local terms energy: -91.518868 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -258.366805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.366805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.366805 (E_RNA) where: Base-Base interactions energy: -176.999 where: short stacking energy: -77.308 Base-Backbone interact. energy: -0.004 local terms energy: -81.363540 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -230.547847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.547847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.547847 (E_RNA) where: Base-Base interactions energy: -146.457 where: short stacking energy: -58.333 Base-Backbone interact. energy: -0.864 local terms energy: -83.227045 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -198.162376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.162376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.162376 (E_RNA) where: Base-Base interactions energy: -120.442 where: short stacking energy: -55.919 Base-Backbone interact. energy: -0.719 local terms energy: -77.002227 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -9.619 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: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -147.812653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.812653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.812653 (E_RNA) where: Base-Base interactions energy: -84.664 where: short stacking energy: -46.254 Base-Backbone interact. energy: -0.117 local terms energy: -63.031914 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -138.842343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.842343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.842343 (E_RNA) where: Base-Base interactions energy: -78.710 where: short stacking energy: -43.939 Base-Backbone interact. energy: 1.026 local terms energy: -61.157921 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -9.600 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: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -106.974192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.974192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.974192 (E_RNA) where: Base-Base interactions energy: -40.385 where: short stacking energy: -40.385 Base-Backbone interact. energy: -0.119 local terms energy: -66.470143 where: bonds (distance) C4'-P energy: -9.123 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -10.973 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: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -97.684845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.684845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.684845 (E_RNA) where: Base-Base interactions energy: -41.433 where: short stacking energy: -41.433 Base-Backbone interact. energy: -0.079 local terms energy: -56.172927 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -3.227 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: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -87.030853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.030853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.030853 (E_RNA) where: Base-Base interactions energy: -33.798 where: short stacking energy: -28.669 Base-Backbone interact. energy: 0.211 local terms energy: -53.443235 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -81.748558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.748558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.748558 (E_RNA) where: Base-Base interactions energy: -31.721 where: short stacking energy: -20.309 Base-Backbone interact. energy: -0.224 local terms energy: -49.803038 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -3.439 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: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -269.429697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.429697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.429697 (E_RNA) where: Base-Base interactions energy: -183.541 where: short stacking energy: -79.520 Base-Backbone interact. energy: -0.163 local terms energy: -85.725655 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -258.490264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.490264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.490264 (E_RNA) where: Base-Base interactions energy: -171.616 where: short stacking energy: -71.898 Base-Backbone interact. energy: 0.058 local terms energy: -86.932142 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -235.168857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.168857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.168857 (E_RNA) where: Base-Base interactions energy: -147.095 where: short stacking energy: -61.370 Base-Backbone interact. energy: -1.921 local terms energy: -86.152358 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -209.338559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.338559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.338559 (E_RNA) where: Base-Base interactions energy: -136.110 where: short stacking energy: -54.423 Base-Backbone interact. energy: 0.118 local terms energy: -73.346486 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -153.319986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.319986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.319986 (E_RNA) where: Base-Base interactions energy: -83.405 where: short stacking energy: -52.887 Base-Backbone interact. energy: -0.174 local terms energy: -69.741427 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -13.866 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: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -109.144819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.144819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.144819 (E_RNA) where: Base-Base interactions energy: -45.128 where: short stacking energy: -45.128 Base-Backbone interact. energy: -0.159 local terms energy: -63.857708 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -122.534524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.534524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.534524 (E_RNA) where: Base-Base interactions energy: -70.778 where: short stacking energy: -36.939 Base-Backbone interact. energy: -0.269 local terms energy: -51.487658 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: 0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -93.946046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.946046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.946046 (E_RNA) where: Base-Base interactions energy: -35.901 where: short stacking energy: -27.343 Base-Backbone interact. energy: -0.064 local terms energy: -57.980950 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -9.078 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: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -91.358555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.358555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.358555 (E_RNA) where: Base-Base interactions energy: -36.131 where: short stacking energy: -13.126 Base-Backbone interact. energy: -0.829 local terms energy: -54.398989 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: 3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -95.459013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.459013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.459013 (E_RNA) where: Base-Base interactions energy: -42.095 where: short stacking energy: -26.251 Base-Backbone interact. energy: -0.482 local terms energy: -52.881872 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -8.231 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: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -262.859086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.859086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.859086 (E_RNA) where: Base-Base interactions energy: -175.151 where: short stacking energy: -74.938 Base-Backbone interact. energy: 0.001 local terms energy: -87.709283 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -255.118810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.118810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.118810 (E_RNA) where: Base-Base interactions energy: -164.046 where: short stacking energy: -65.065 Base-Backbone interact. energy: -0.614 local terms energy: -90.458905 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -25.114 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: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -211.187016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.187016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.187016 (E_RNA) where: Base-Base interactions energy: -122.053 where: short stacking energy: -61.056 Base-Backbone interact. energy: -0.074 local terms energy: -89.060492 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -220.517644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.517644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.517644 (E_RNA) where: Base-Base interactions energy: -145.165 where: short stacking energy: -59.494 Base-Backbone interact. energy: -1.117 local terms energy: -74.234834 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -16.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -161.799655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.799655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.799655 (E_RNA) where: Base-Base interactions energy: -97.479 where: short stacking energy: -55.791 Base-Backbone interact. energy: -0.191 local terms energy: -64.129257 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -7.475 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: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -110.851425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.851425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.851425 (E_RNA) where: Base-Base interactions energy: -43.109 where: short stacking energy: -42.425 Base-Backbone interact. energy: -0.006 local terms energy: -67.736639 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -8.553 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: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -94.238325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.238325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.238325 (E_RNA) where: Base-Base interactions energy: -30.165 where: short stacking energy: -20.253 Base-Backbone interact. energy: -0.205 local terms energy: -63.867947 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -126.721770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.721770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.721770 (E_RNA) where: Base-Base interactions energy: -68.454 where: short stacking energy: -33.949 Base-Backbone interact. energy: -0.821 local terms energy: -57.447038 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -7.194 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: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -94.908237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.908237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.908237 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -23.898 Base-Backbone interact. energy: -0.562 local terms energy: -59.079326 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -3.190 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: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -93.037888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.037888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.037888 (E_RNA) where: Base-Base interactions energy: -37.149 where: short stacking energy: -35.074 Base-Backbone interact. energy: -0.001 local terms energy: -55.888405 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -9.435 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -3.589 tors. eta vs tors. theta energy: -14.314 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: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -269.513605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.513605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.513605 (E_RNA) where: Base-Base interactions energy: -175.877 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.034 local terms energy: -93.602147 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -257.823114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.823114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.823114 (E_RNA) where: Base-Base interactions energy: -165.342 where: short stacking energy: -79.733 Base-Backbone interact. energy: -0.170 local terms energy: -92.310908 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -25.528 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: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -211.140643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.140643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.140643 (E_RNA) where: Base-Base interactions energy: -136.377 where: short stacking energy: -55.106 Base-Backbone interact. energy: -1.075 local terms energy: -73.688201 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -167.641135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.641135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.641135 (E_RNA) where: Base-Base interactions energy: -100.047 where: short stacking energy: -53.243 Base-Backbone interact. energy: -0.693 local terms energy: -66.901548 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -13.760 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -200.198342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.198342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.198342 (E_RNA) where: Base-Base interactions energy: -129.614 where: short stacking energy: -50.409 Base-Backbone interact. energy: -0.604 local terms energy: -69.980463 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -13.578 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: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -101.005944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.005944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.005944 (E_RNA) where: Base-Base interactions energy: -41.178 where: short stacking energy: -35.201 Base-Backbone interact. energy: -0.053 local terms energy: -59.775052 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: 0.748 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: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -95.082309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.082309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.082309 (E_RNA) where: Base-Base interactions energy: -33.299 where: short stacking energy: -30.986 Base-Backbone interact. energy: -0.338 local terms energy: -61.446155 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -90.953440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.953440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.953440 (E_RNA) where: Base-Base interactions energy: -27.554 where: short stacking energy: -26.164 Base-Backbone interact. energy: -0.770 local terms energy: -62.629792 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -7.969 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: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -99.367194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.367194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.367194 (E_RNA) where: Base-Base interactions energy: -41.881 where: short stacking energy: -23.316 Base-Backbone interact. energy: -0.441 local terms energy: -57.045415 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -86.843052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.843052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.843052 (E_RNA) where: Base-Base interactions energy: -31.652 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.439 local terms energy: -54.752115 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -254.549617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.549617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.549617 (E_RNA) where: Base-Base interactions energy: -161.233 where: short stacking energy: -73.162 Base-Backbone interact. energy: -0.753 local terms energy: -92.563290 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.066 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -261.485269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.485269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.485269 (E_RNA) where: Base-Base interactions energy: -179.155 where: short stacking energy: -76.817 Base-Backbone interact. energy: -0.007 local terms energy: -82.323365 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -206.168693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.168693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.168693 (E_RNA) where: Base-Base interactions energy: -127.692 where: short stacking energy: -57.409 Base-Backbone interact. energy: -0.303 local terms energy: -78.173483 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -17.239 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: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -180.518709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.518709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.518709 (E_RNA) where: Base-Base interactions energy: -110.050 where: short stacking energy: -39.336 Base-Backbone interact. energy: 0.740 local terms energy: -71.209359 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -13.526 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: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -187.228937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.228937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.228937 (E_RNA) where: Base-Base interactions energy: -114.842 where: short stacking energy: -47.769 Base-Backbone interact. energy: -0.678 local terms energy: -71.708486 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -13.143 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: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -109.169059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.169059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.169059 (E_RNA) where: Base-Base interactions energy: -45.290 where: short stacking energy: -45.290 Base-Backbone interact. energy: -0.030 local terms energy: -63.848873 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -6.638 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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -93.098244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.098244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.098244 (E_RNA) where: Base-Base interactions energy: -35.110 where: short stacking energy: -34.023 Base-Backbone interact. energy: -0.343 local terms energy: -57.645895 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -8.669 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: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -123.790688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.790688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.790688 (E_RNA) where: Base-Base interactions energy: -68.748 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.077 local terms energy: -54.964770 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -9.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -89.463715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.463715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.463715 (E_RNA) where: Base-Base interactions energy: -46.016 where: short stacking energy: -20.320 Base-Backbone interact. energy: -0.092 local terms energy: -43.355755 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -84.961724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.961724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.961724 (E_RNA) where: Base-Base interactions energy: -25.655 where: short stacking energy: -13.582 Base-Backbone interact. energy: -0.189 local terms energy: -59.117606 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -255.910485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.910485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.910485 (E_RNA) where: Base-Base interactions energy: -167.659 where: short stacking energy: -70.157 Base-Backbone interact. energy: -0.703 local terms energy: -87.549079 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -24.486 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: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -273.420058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.420058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.420058 (E_RNA) where: Base-Base interactions energy: -181.669 where: short stacking energy: -82.090 Base-Backbone interact. energy: 0.657 local terms energy: -92.408082 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -211.352320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.352320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.352320 (E_RNA) where: Base-Base interactions energy: -129.042 where: short stacking energy: -61.977 Base-Backbone interact. energy: -0.485 local terms energy: -81.825500 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -185.342921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.342921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.342921 (E_RNA) where: Base-Base interactions energy: -109.872 where: short stacking energy: -54.233 Base-Backbone interact. energy: -0.050 local terms energy: -75.421049 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -15.378 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: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -164.279461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.279461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.279461 (E_RNA) where: Base-Base interactions energy: -93.302 where: short stacking energy: -46.074 Base-Backbone interact. energy: -0.166 local terms energy: -70.811162 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -104.999445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.999445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.999445 (E_RNA) where: Base-Base interactions energy: -39.022 where: short stacking energy: -33.537 Base-Backbone interact. energy: -0.123 local terms energy: -65.853945 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -91.516501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.516501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.516501 (E_RNA) where: Base-Base interactions energy: -30.650 where: short stacking energy: -26.434 Base-Backbone interact. energy: -0.225 local terms energy: -60.641402 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -6.491 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: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -113.946009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.946009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.946009 (E_RNA) where: Base-Base interactions energy: -65.142 where: short stacking energy: -30.034 Base-Backbone interact. energy: -0.218 local terms energy: -48.586181 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -86.227513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.227513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.227513 (E_RNA) where: Base-Base interactions energy: -27.595 where: short stacking energy: -27.595 Base-Backbone interact. energy: -0.206 local terms energy: -58.426529 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -88.609942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.609942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.609942 (E_RNA) where: Base-Base interactions energy: -37.261 where: short stacking energy: -24.699 Base-Backbone interact. energy: -0.470 local terms energy: -50.878835 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: 1.988 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: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -267.292184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.292184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.292184 (E_RNA) where: Base-Base interactions energy: -174.566 where: short stacking energy: -73.633 Base-Backbone interact. energy: 0.236 local terms energy: -92.961826 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -26.598 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: 362 Temperature: 0.950000 Total energy: -255.061902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.061902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.061902 (E_RNA) where: Base-Base interactions energy: -168.580 where: short stacking energy: -67.438 Base-Backbone interact. energy: -0.054 local terms energy: -86.427102 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -193.190327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.190327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.190327 (E_RNA) where: Base-Base interactions energy: -121.979 where: short stacking energy: -55.102 Base-Backbone interact. energy: -0.032 local terms energy: -71.178597 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -207.692724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.692724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.692724 (E_RNA) where: Base-Base interactions energy: -132.992 where: short stacking energy: -45.176 Base-Backbone interact. energy: -0.759 local terms energy: -73.942062 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -104.641315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.641315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.641315 (E_RNA) where: Base-Base interactions energy: -42.221 where: short stacking energy: -37.196 Base-Backbone interact. energy: -1.962 local terms energy: -60.458025 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -150.449200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.449200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.449200 (E_RNA) where: Base-Base interactions energy: -89.549 where: short stacking energy: -43.347 Base-Backbone interact. energy: -0.047 local terms energy: -60.852761 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -8.507 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: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -100.227856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.227856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.227856 (E_RNA) where: Base-Base interactions energy: -44.911 where: short stacking energy: -39.070 Base-Backbone interact. energy: -0.100 local terms energy: -55.216651 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -95.003106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.003106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.003106 (E_RNA) where: Base-Base interactions energy: -37.912 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.121 local terms energy: -56.970378 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -0.447 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: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -82.687898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.687898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.687898 (E_RNA) where: Base-Base interactions energy: -28.992 where: short stacking energy: -28.992 Base-Backbone interact. energy: 0.989 local terms energy: -54.685574 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -2.909 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -89.030750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.030750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.030750 (E_RNA) where: Base-Base interactions energy: -25.606 where: short stacking energy: -25.606 Base-Backbone interact. energy: -0.224 local terms energy: -63.200616 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -7.104 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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -265.655191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.655191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.655191 (E_RNA) where: Base-Base interactions energy: -176.007 where: short stacking energy: -72.202 Base-Backbone interact. energy: -0.010 local terms energy: -89.639003 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -216.642143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.642143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.642143 (E_RNA) where: Base-Base interactions energy: -135.087 where: short stacking energy: -57.257 Base-Backbone interact. energy: -1.073 local terms energy: -80.482484 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -226.553743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.553743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.553743 (E_RNA) where: Base-Base interactions energy: -148.146 where: short stacking energy: -64.340 Base-Backbone interact. energy: -0.115 local terms energy: -78.292957 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -220.126580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.126580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.126580 (E_RNA) where: Base-Base interactions energy: -142.732 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.391 local terms energy: -77.003989 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -113.853382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.853382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.853382 (E_RNA) where: Base-Base interactions energy: -51.312 where: short stacking energy: -51.312 Base-Backbone interact. energy: -0.181 local terms energy: -62.360060 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -11.398 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: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -149.038768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.038768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.038768 (E_RNA) where: Base-Base interactions energy: -88.220 where: short stacking energy: -43.285 Base-Backbone interact. energy: -0.171 local terms energy: -60.647653 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -12.905 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: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -97.312230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.312230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.312230 (E_RNA) where: Base-Base interactions energy: -38.865 where: short stacking energy: -38.865 Base-Backbone interact. energy: -0.011 local terms energy: -58.436516 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -97.734787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.734787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.734787 (E_RNA) where: Base-Base interactions energy: -30.485 where: short stacking energy: -30.485 Base-Backbone interact. energy: -0.160 local terms energy: -67.089653 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -7.501 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: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -80.815399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.815399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.815399 (E_RNA) where: Base-Base interactions energy: -29.087 where: short stacking energy: -19.990 Base-Backbone interact. energy: -0.060 local terms energy: -51.668371 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: 1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -79.286792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.286792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.286792 (E_RNA) where: Base-Base interactions energy: -28.519 where: short stacking energy: -26.488 Base-Backbone interact. energy: -0.297 local terms energy: -50.471266 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -2.250 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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -271.287057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.287057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.287057 (E_RNA) where: Base-Base interactions energy: -174.523 where: short stacking energy: -80.258 Base-Backbone interact. energy: -0.000 local terms energy: -96.763972 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -27.187 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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -212.661929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.661929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.661929 (E_RNA) where: Base-Base interactions energy: -132.492 where: short stacking energy: -70.474 Base-Backbone interact. energy: -0.053 local terms energy: -80.116374 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -18.941 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -217.858878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.858878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.858878 (E_RNA) where: Base-Base interactions energy: -131.961 where: short stacking energy: -68.259 Base-Backbone interact. energy: -0.016 local terms energy: -85.881860 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -12.602 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -207.363954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.363954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.363954 (E_RNA) where: Base-Base interactions energy: -140.819 where: short stacking energy: -50.154 Base-Backbone interact. energy: -0.787 local terms energy: -65.758237 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -13.538 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: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -164.694941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.694941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.694941 (E_RNA) where: Base-Base interactions energy: -99.510 where: short stacking energy: -38.767 Base-Backbone interact. energy: -0.681 local terms energy: -64.503799 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -147.812218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.812218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.812218 (E_RNA) where: Base-Base interactions energy: -89.607 where: short stacking energy: -41.316 Base-Backbone interact. energy: -0.039 local terms energy: -58.166596 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -91.084739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.084739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.084739 (E_RNA) where: Base-Base interactions energy: -41.356 where: short stacking energy: -35.594 Base-Backbone interact. energy: -0.251 local terms energy: -49.478527 where: bonds (distance) C4'-P energy: -8.009 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -86.692602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.692602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.692602 (E_RNA) where: Base-Base interactions energy: -34.794 where: short stacking energy: -28.498 Base-Backbone interact. energy: -0.276 local terms energy: -51.622718 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: 2.316 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: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -96.638306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.638306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.638306 (E_RNA) where: Base-Base interactions energy: -28.900 where: short stacking energy: -28.900 Base-Backbone interact. energy: -0.150 local terms energy: -67.588638 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -12.845 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: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -94.570471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.570471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.570471 (E_RNA) where: Base-Base interactions energy: -44.590 where: short stacking energy: -24.248 Base-Backbone interact. energy: -0.490 local terms energy: -49.490649 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -3.774 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: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -259.924363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.924363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.924363 (E_RNA) where: Base-Base interactions energy: -174.930 where: short stacking energy: -83.367 Base-Backbone interact. energy: -1.485 local terms energy: -83.508592 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -7.245 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: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -236.478147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.478147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.478147 (E_RNA) where: Base-Base interactions energy: -153.641 where: short stacking energy: -64.149 Base-Backbone interact. energy: -0.043 local terms energy: -82.794354 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -205.339823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.339823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.339823 (E_RNA) where: Base-Base interactions energy: -119.684 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.004 local terms energy: -85.651954 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -20.230 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: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -175.023541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.023541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.023541 (E_RNA) where: Base-Base interactions energy: -107.671 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.524 local terms energy: -66.827826 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -11.083 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -199.729062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.729062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.729062 (E_RNA) where: Base-Base interactions energy: -127.402 where: short stacking energy: -52.891 Base-Backbone interact. energy: -0.691 local terms energy: -71.636520 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -9.875 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -102.423582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.423582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.423582 (E_RNA) where: Base-Base interactions energy: -42.196 where: short stacking energy: -39.070 Base-Backbone interact. energy: -0.248 local terms energy: -59.979918 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -94.346266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.346266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.346266 (E_RNA) where: Base-Base interactions energy: -36.619 where: short stacking energy: -27.070 Base-Backbone interact. energy: -0.068 local terms energy: -57.658708 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -9.693 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -89.147441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.147441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.147441 (E_RNA) where: Base-Base interactions energy: -28.637 where: short stacking energy: -28.637 Base-Backbone interact. energy: -0.046 local terms energy: -60.464650 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -113.740648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.740648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.740648 (E_RNA) where: Base-Base interactions energy: -53.315 where: short stacking energy: -51.808 Base-Backbone interact. energy: 1.520 local terms energy: -61.945337 where: bonds (distance) C4'-P energy: -9.114 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -88.547625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.547625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.547625 (E_RNA) where: Base-Base interactions energy: -30.497 where: short stacking energy: -21.922 Base-Backbone interact. energy: -0.174 local terms energy: -57.876516 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -6.878 flat angles P-C4'-P energy: -15.824 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: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -267.201323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.201323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.201323 (E_RNA) where: Base-Base interactions energy: -175.494 where: short stacking energy: -76.191 Base-Backbone interact. energy: -0.005 local terms energy: -91.702294 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -249.892776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.892776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.892776 (E_RNA) where: Base-Base interactions energy: -164.515 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.141 local terms energy: -85.236370 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -164.083945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.083945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.083945 (E_RNA) where: Base-Base interactions energy: -103.277 where: short stacking energy: -45.420 Base-Backbone interact. energy: -0.001 local terms energy: -60.806013 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -204.512494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.512494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.512494 (E_RNA) where: Base-Base interactions energy: -129.318 where: short stacking energy: -55.284 Base-Backbone interact. energy: -0.521 local terms energy: -74.673691 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -192.431549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.431549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.431549 (E_RNA) where: Base-Base interactions energy: -117.953 where: short stacking energy: -52.796 Base-Backbone interact. energy: -0.257 local terms energy: -74.221538 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -11.946 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -102.016200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.016200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.016200 (E_RNA) where: Base-Base interactions energy: -46.368 where: short stacking energy: -23.934 Base-Backbone interact. energy: -0.654 local terms energy: -54.993664 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -97.356381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.356381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.356381 (E_RNA) where: Base-Base interactions energy: -43.428 where: short stacking energy: -31.184 Base-Backbone interact. energy: -0.418 local terms energy: -53.511115 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -0.542 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: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -96.419952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.419952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.419952 (E_RNA) where: Base-Base interactions energy: -30.620 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.194 local terms energy: -65.606415 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -93.158976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.158976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.158976 (E_RNA) where: Base-Base interactions energy: -31.604 where: short stacking energy: -32.504 Base-Backbone interact. energy: -0.069 local terms energy: -61.485849 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -85.777679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.777679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.777679 (E_RNA) where: Base-Base interactions energy: -32.734 where: short stacking energy: -15.771 Base-Backbone interact. energy: -0.132 local terms energy: -52.911899 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: 2.219 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: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -264.474614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.474614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.474614 (E_RNA) where: Base-Base interactions energy: -172.948 where: short stacking energy: -75.554 Base-Backbone interact. energy: -0.625 local terms energy: -90.901690 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -255.655375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.655375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.655375 (E_RNA) where: Base-Base interactions energy: -172.299 where: short stacking energy: -75.596 Base-Backbone interact. energy: -0.306 local terms energy: -83.050605 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -10.648 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: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -188.185475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.185475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.185475 (E_RNA) where: Base-Base interactions energy: -120.986 where: short stacking energy: -52.783 Base-Backbone interact. energy: -0.733 local terms energy: -66.467022 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -195.801534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.801534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.801534 (E_RNA) where: Base-Base interactions energy: -117.830 where: short stacking energy: -59.963 Base-Backbone interact. energy: -0.142 local terms energy: -77.829639 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -10.868 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: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -177.237439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.237439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.237439 (E_RNA) where: Base-Base interactions energy: -106.624 where: short stacking energy: -48.898 Base-Backbone interact. energy: -0.026 local terms energy: -70.587934 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -10.356 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: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -96.390049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.390049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.390049 (E_RNA) where: Base-Base interactions energy: -36.782 where: short stacking energy: -18.900 Base-Backbone interact. energy: -0.276 local terms energy: -59.331802 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: 0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -97.195101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.195101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.195101 (E_RNA) where: Base-Base interactions energy: -34.071 where: short stacking energy: -31.481 Base-Backbone interact. energy: -0.069 local terms energy: -63.054862 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -91.921469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.921469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.921469 (E_RNA) where: Base-Base interactions energy: -33.650 where: short stacking energy: -25.732 Base-Backbone interact. energy: -0.013 local terms energy: -58.258116 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -93.252986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.252986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.252986 (E_RNA) where: Base-Base interactions energy: -44.605 where: short stacking energy: -40.122 Base-Backbone interact. energy: -0.195 local terms energy: -48.452657 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -2.970 tors. eta vs tors. theta energy: -1.851 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: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -91.160800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.160800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.160800 (E_RNA) where: Base-Base interactions energy: -36.935 where: short stacking energy: -27.241 Base-Backbone interact. energy: 0.781 local terms energy: -55.006939 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -0.684 tors. eta vs tors. theta energy: -8.602 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: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -260.878428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.878428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.878428 (E_RNA) where: Base-Base interactions energy: -173.095 where: short stacking energy: -72.935 Base-Backbone interact. energy: -0.165 local terms energy: -87.617622 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -254.796707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.796707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.796707 (E_RNA) where: Base-Base interactions energy: -168.300 where: short stacking energy: -71.981 Base-Backbone interact. energy: -0.205 local terms energy: -86.291872 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -22.773 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: 368 Temperature: 1.000000 Total energy: -220.035990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.035990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.035990 (E_RNA) where: Base-Base interactions energy: -140.276 where: short stacking energy: -64.634 Base-Backbone interact. energy: -0.104 local terms energy: -79.655460 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -189.669667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.669667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.669667 (E_RNA) where: Base-Base interactions energy: -111.633 where: short stacking energy: -54.934 Base-Backbone interact. energy: -0.064 local terms energy: -77.973224 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -16.760 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: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -183.904118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.904118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.904118 (E_RNA) where: Base-Base interactions energy: -110.681 where: short stacking energy: -49.592 Base-Backbone interact. energy: -0.162 local terms energy: -73.061588 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -107.908731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.908731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.908731 (E_RNA) where: Base-Base interactions energy: -35.919 where: short stacking energy: -32.031 Base-Backbone interact. energy: -0.449 local terms energy: -71.540683 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -11.853 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: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -96.872418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.872418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.872418 (E_RNA) where: Base-Base interactions energy: -29.050 where: short stacking energy: -29.050 Base-Backbone interact. energy: -0.467 local terms energy: -67.355068 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -94.604830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.604830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.604830 (E_RNA) where: Base-Base interactions energy: -43.276 where: short stacking energy: -17.047 Base-Backbone interact. energy: -0.404 local terms energy: -50.925185 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -77.342894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.342894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.342894 (E_RNA) where: Base-Base interactions energy: -21.428 where: short stacking energy: -17.196 Base-Backbone interact. energy: -1.685 local terms energy: -54.229793 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: 2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -90.947312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.947312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.947312 (E_RNA) where: Base-Base interactions energy: -37.387 where: short stacking energy: -37.587 Base-Backbone interact. energy: 0.380 local terms energy: -53.940318 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -7.740 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: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -257.032380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.032380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.032380 (E_RNA) where: Base-Base interactions energy: -172.128 where: short stacking energy: -74.851 Base-Backbone interact. energy: 1.330 local terms energy: -86.233913 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -252.730376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.730376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.730376 (E_RNA) where: Base-Base interactions energy: -162.012 where: short stacking energy: -73.309 Base-Backbone interact. energy: -0.174 local terms energy: -90.545165 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -218.336946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.336946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.336946 (E_RNA) where: Base-Base interactions energy: -138.039 where: short stacking energy: -52.754 Base-Backbone interact. energy: -0.170 local terms energy: -80.127760 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -162.603019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.603019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.603019 (E_RNA) where: Base-Base interactions energy: -105.970 where: short stacking energy: -37.750 Base-Backbone interact. energy: -0.792 local terms energy: -55.841540 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -13.573 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -148.248999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.248999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.248999 (E_RNA) where: Base-Base interactions energy: -92.352 where: short stacking energy: -50.881 Base-Backbone interact. energy: -0.458 local terms energy: -55.438735 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -117.834669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.834669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.834669 (E_RNA) where: Base-Base interactions energy: -44.870 where: short stacking energy: -39.156 Base-Backbone interact. energy: -0.541 local terms energy: -72.423549 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -13.118 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: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -124.955338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.955338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.955338 (E_RNA) where: Base-Base interactions energy: -72.359 where: short stacking energy: -39.581 Base-Backbone interact. energy: -0.312 local terms energy: -52.284542 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -1.506 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -89.241770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.241770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.241770 (E_RNA) where: Base-Base interactions energy: -31.194 where: short stacking energy: -25.673 Base-Backbone interact. energy: -0.167 local terms energy: -57.880756 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -0.951 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: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -98.222335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.222335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.222335 (E_RNA) where: Base-Base interactions energy: -28.954 where: short stacking energy: -29.554 Base-Backbone interact. energy: -0.829 local terms energy: -68.439721 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -5.406 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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -86.457971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.457971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.457971 (E_RNA) where: Base-Base interactions energy: -33.700 where: short stacking energy: -27.321 Base-Backbone interact. energy: -0.380 local terms energy: -52.377271 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -262.763233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.763233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.763233 (E_RNA) where: Base-Base interactions energy: -172.115 where: short stacking energy: -73.533 Base-Backbone interact. energy: -0.014 local terms energy: -90.633569 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -25.687 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -250.028365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.028365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.028365 (E_RNA) where: Base-Base interactions energy: -166.758 where: short stacking energy: -78.396 Base-Backbone interact. energy: 0.323 local terms energy: -83.593291 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -213.932389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.932389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.932389 (E_RNA) where: Base-Base interactions energy: -132.619 where: short stacking energy: -60.831 Base-Backbone interact. energy: 0.525 local terms energy: -81.837963 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -169.050805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.050805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.050805 (E_RNA) where: Base-Base interactions energy: -99.379 where: short stacking energy: -60.372 Base-Backbone interact. energy: 0.118 local terms energy: -69.789201 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -13.155 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: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -177.467717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.467717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.467717 (E_RNA) where: Base-Base interactions energy: -104.493 where: short stacking energy: -60.255 Base-Backbone interact. energy: 0.444 local terms energy: -73.418961 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -97.240677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.240677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.240677 (E_RNA) where: Base-Base interactions energy: -34.336 where: short stacking energy: -34.336 Base-Backbone interact. energy: -0.020 local terms energy: -62.885200 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -96.174101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.174101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.174101 (E_RNA) where: Base-Base interactions energy: -41.185 where: short stacking energy: -31.996 Base-Backbone interact. energy: 1.502 local terms energy: -56.491537 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -131.765077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.765077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.765077 (E_RNA) where: Base-Base interactions energy: -80.118 where: short stacking energy: -50.643 Base-Backbone interact. energy: 1.427 local terms energy: -53.074301 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -90.715611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.715611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.715611 (E_RNA) where: Base-Base interactions energy: -46.517 where: short stacking energy: -23.193 Base-Backbone interact. energy: -0.404 local terms energy: -43.794640 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: 4.314 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: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -78.245007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.245007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.245007 (E_RNA) where: Base-Base interactions energy: -27.032 where: short stacking energy: -23.687 Base-Backbone interact. energy: 1.380 local terms energy: -52.593748 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -4.924 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: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -259.633036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.633036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.633036 (E_RNA) where: Base-Base interactions energy: -174.850 where: short stacking energy: -77.957 Base-Backbone interact. energy: -0.074 local terms energy: -84.709866 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -24.583 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -259.525466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.525466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.525466 (E_RNA) where: Base-Base interactions energy: -172.584 where: short stacking energy: -72.352 Base-Backbone interact. energy: -0.387 local terms energy: -86.555209 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -207.924682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.924682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.924682 (E_RNA) where: Base-Base interactions energy: -132.073 where: short stacking energy: -58.376 Base-Backbone interact. energy: -1.008 local terms energy: -74.844331 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -168.397341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.397341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.397341 (E_RNA) where: Base-Base interactions energy: -94.819 where: short stacking energy: -50.121 Base-Backbone interact. energy: -0.456 local terms energy: -73.121835 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -173.952064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.952064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.952064 (E_RNA) where: Base-Base interactions energy: -100.065 where: short stacking energy: -53.837 Base-Backbone interact. energy: -0.393 local terms energy: -73.494845 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -12.676 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -92.559909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.559909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.559909 (E_RNA) where: Base-Base interactions energy: -36.058 where: short stacking energy: -30.899 Base-Backbone interact. energy: 0.158 local terms energy: -56.659384 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -91.831630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.831630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.831630 (E_RNA) where: Base-Base interactions energy: -35.556 where: short stacking energy: -30.042 Base-Backbone interact. energy: -0.126 local terms energy: -56.149728 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -83.871651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.871651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.871651 (E_RNA) where: Base-Base interactions energy: -31.574 where: short stacking energy: -27.465 Base-Backbone interact. energy: 0.974 local terms energy: -53.271977 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -1.223 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -128.491036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.491036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.491036 (E_RNA) where: Base-Base interactions energy: -72.790 where: short stacking energy: -40.320 Base-Backbone interact. energy: 0.258 local terms energy: -55.959241 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -89.861221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.861221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.861221 (E_RNA) where: Base-Base interactions energy: -30.377 where: short stacking energy: -28.571 Base-Backbone interact. energy: -0.711 local terms energy: -58.772744 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -265.582259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.582259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.582259 (E_RNA) where: Base-Base interactions energy: -174.861 where: short stacking energy: -77.252 Base-Backbone interact. energy: -0.181 local terms energy: -90.540734 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -257.419038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.419038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.419038 (E_RNA) where: Base-Base interactions energy: -162.196 where: short stacking energy: -76.253 Base-Backbone interact. energy: -0.007 local terms energy: -95.215728 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -217.541220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.541220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.541220 (E_RNA) where: Base-Base interactions energy: -140.552 where: short stacking energy: -66.097 Base-Backbone interact. energy: -0.274 local terms energy: -76.715831 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -168.428673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.428673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.428673 (E_RNA) where: Base-Base interactions energy: -97.964 where: short stacking energy: -44.733 Base-Backbone interact. energy: -0.698 local terms energy: -69.765875 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -189.114098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.114098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.114098 (E_RNA) where: Base-Base interactions energy: -115.686 where: short stacking energy: -62.228 Base-Backbone interact. energy: 0.067 local terms energy: -73.495093 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -11.308 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -17.787 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: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -108.481675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.481675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.481675 (E_RNA) where: Base-Base interactions energy: -36.443 where: short stacking energy: -32.263 Base-Backbone interact. energy: -0.206 local terms energy: -71.832860 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -99.468479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.468479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.468479 (E_RNA) where: Base-Base interactions energy: -40.768 where: short stacking energy: -29.355 Base-Backbone interact. energy: -0.369 local terms energy: -58.331417 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -92.677482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.677482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.677482 (E_RNA) where: Base-Base interactions energy: -48.110 where: short stacking energy: -37.931 Base-Backbone interact. energy: -0.589 local terms energy: -43.978321 where: bonds (distance) C4'-P energy: -10.087 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -6.793 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -6.959 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: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -117.382337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.382337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.382337 (E_RNA) where: Base-Base interactions energy: -57.458 where: short stacking energy: -30.163 Base-Backbone interact. energy: -0.954 local terms energy: -58.970065 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -11.511 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -89.181498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.181498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.181498 (E_RNA) where: Base-Base interactions energy: -32.222 where: short stacking energy: -32.222 Base-Backbone interact. energy: -0.182 local terms energy: -56.777142 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -12.053 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -262.824501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.824501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.824501 (E_RNA) where: Base-Base interactions energy: -175.885 where: short stacking energy: -77.882 Base-Backbone interact. energy: -0.683 local terms energy: -86.256208 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -27.173 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -256.005166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.005166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.005166 (E_RNA) where: Base-Base interactions energy: -166.190 where: short stacking energy: -76.365 Base-Backbone interact. energy: -0.408 local terms energy: -89.407497 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -25.299 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -212.972879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.972879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.972879 (E_RNA) where: Base-Base interactions energy: -136.234 where: short stacking energy: -58.994 Base-Backbone interact. energy: -0.886 local terms energy: -75.852817 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -229.199666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.199666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.199666 (E_RNA) where: Base-Base interactions energy: -147.910 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.568 local terms energy: -80.721379 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -8.537 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: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -167.242369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.242369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.242369 (E_RNA) where: Base-Base interactions energy: -99.186 where: short stacking energy: -39.947 Base-Backbone interact. energy: 0.032 local terms energy: -68.088607 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -12.954 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: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -99.172155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.172155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.172155 (E_RNA) where: Base-Base interactions energy: -45.851 where: short stacking energy: -37.282 Base-Backbone interact. energy: -1.374 local terms energy: -51.947577 where: bonds (distance) C4'-P energy: -8.497 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -101.103984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.103984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.103984 (E_RNA) where: Base-Base interactions energy: -41.179 where: short stacking energy: -41.179 Base-Backbone interact. energy: -0.114 local terms energy: -59.810776 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -6.643 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: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -81.559141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.559141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.559141 (E_RNA) where: Base-Base interactions energy: -26.623 where: short stacking energy: -26.623 Base-Backbone interact. energy: -0.300 local terms energy: -54.636138 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: 1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -91.093712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.093712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.093712 (E_RNA) where: Base-Base interactions energy: -33.226 where: short stacking energy: -20.838 Base-Backbone interact. energy: -0.259 local terms energy: -57.608635 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -11.051 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -84.574711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.574711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.574711 (E_RNA) where: Base-Base interactions energy: -31.295 where: short stacking energy: -20.776 Base-Backbone interact. energy: -0.145 local terms energy: -53.133979 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -0.214 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: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -255.606865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.606865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.606865 (E_RNA) where: Base-Base interactions energy: -168.202 where: short stacking energy: -78.083 Base-Backbone interact. energy: -0.417 local terms energy: -86.987493 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -256.254095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.254095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.254095 (E_RNA) where: Base-Base interactions energy: -182.938 where: short stacking energy: -63.478 Base-Backbone interact. energy: -0.984 local terms energy: -72.331863 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -9.829 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -226.457142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.457142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.457142 (E_RNA) where: Base-Base interactions energy: -143.088 where: short stacking energy: -62.040 Base-Backbone interact. energy: -0.299 local terms energy: -83.070218 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -205.536918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.536918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.536918 (E_RNA) where: Base-Base interactions energy: -122.333 where: short stacking energy: -60.988 Base-Backbone interact. energy: -0.627 local terms energy: -82.577019 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -156.455824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.455824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.455824 (E_RNA) where: Base-Base interactions energy: -98.280 where: short stacking energy: -61.758 Base-Backbone interact. energy: -0.027 local terms energy: -58.148613 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -3.539 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -96.359339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.359339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359339 (E_RNA) where: Base-Base interactions energy: -36.369 where: short stacking energy: -36.469 Base-Backbone interact. energy: -0.128 local terms energy: -59.862510 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -109.321159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.321159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.321159 (E_RNA) where: Base-Base interactions energy: -46.579 where: short stacking energy: -31.953 Base-Backbone interact. energy: -0.116 local terms energy: -62.627067 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -10.163 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -88.706907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.706907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.706907 (E_RNA) where: Base-Base interactions energy: -38.342 where: short stacking energy: -23.313 Base-Backbone interact. energy: -0.190 local terms energy: -50.174566 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -10.858 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -5.747 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -84.486621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.486621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.486621 (E_RNA) where: Base-Base interactions energy: -36.802 where: short stacking energy: -33.306 Base-Backbone interact. energy: -0.034 local terms energy: -47.650297 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -10.696 flat angles P-C4'-P energy: -3.800 tors. eta vs tors. theta energy: -2.013 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -95.004231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.004231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.004231 (E_RNA) where: Base-Base interactions energy: -35.481 where: short stacking energy: -28.359 Base-Backbone interact. energy: 1.612 local terms energy: -61.135068 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -5.782 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: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -254.840019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.840019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.840019 (E_RNA) where: Base-Base interactions energy: -167.275 where: short stacking energy: -80.269 Base-Backbone interact. energy: -0.249 local terms energy: -87.316042 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -26.512 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -258.191542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.191542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.191542 (E_RNA) where: Base-Base interactions energy: -177.198 where: short stacking energy: -63.346 Base-Backbone interact. energy: -0.509 local terms energy: -80.485109 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -19.721 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: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -231.251862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.251862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.251862 (E_RNA) where: Base-Base interactions energy: -150.322 where: short stacking energy: -59.055 Base-Backbone interact. energy: -0.421 local terms energy: -80.508764 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -159.870157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.870157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.870157 (E_RNA) where: Base-Base interactions energy: -91.385 where: short stacking energy: -56.811 Base-Backbone interact. energy: -0.161 local terms energy: -68.324340 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -194.377793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.377793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.377793 (E_RNA) where: Base-Base interactions energy: -120.893 where: short stacking energy: -66.891 Base-Backbone interact. energy: 0.200 local terms energy: -73.684067 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -19.166 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -109.094786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.094786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.094786 (E_RNA) where: Base-Base interactions energy: -47.969 where: short stacking energy: -42.270 Base-Backbone interact. energy: -0.344 local terms energy: -60.781399 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -9.605 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: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -94.615021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.615021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.615021 (E_RNA) where: Base-Base interactions energy: -31.811 where: short stacking energy: -31.811 Base-Backbone interact. energy: -0.209 local terms energy: -62.595080 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -99.091322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.091322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.091322 (E_RNA) where: Base-Base interactions energy: -34.940 where: short stacking energy: -28.683 Base-Backbone interact. energy: -0.058 local terms energy: -64.093392 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -8.933 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -123.489917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.489917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.489917 (E_RNA) where: Base-Base interactions energy: -56.946 where: short stacking energy: -33.853 Base-Backbone interact. energy: -0.041 local terms energy: -66.502164 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -87.254801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.254801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.254801 (E_RNA) where: Base-Base interactions energy: -38.715 where: short stacking energy: -25.272 Base-Backbone interact. energy: 1.520 local terms energy: -50.059906 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -263.172267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.172267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.172267 (E_RNA) where: Base-Base interactions energy: -194.065 where: short stacking energy: -67.286 Base-Backbone interact. energy: -0.378 local terms energy: -68.729168 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -261.235545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.235545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.235545 (E_RNA) where: Base-Base interactions energy: -173.351 where: short stacking energy: -72.720 Base-Backbone interact. energy: -0.767 local terms energy: -87.117329 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -26.219 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -226.899416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.899416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.899416 (E_RNA) where: Base-Base interactions energy: -146.907 where: short stacking energy: -69.825 Base-Backbone interact. energy: -0.287 local terms energy: -79.705245 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -8.687 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: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -155.348079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.348079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.348079 (E_RNA) where: Base-Base interactions energy: -79.836 where: short stacking energy: -45.635 Base-Backbone interact. energy: -0.360 local terms energy: -75.151438 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -192.906816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.906816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.906816 (E_RNA) where: Base-Base interactions energy: -122.437 where: short stacking energy: -61.273 Base-Backbone interact. energy: -0.012 local terms energy: -70.458216 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -104.623895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.623895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.623895 (E_RNA) where: Base-Base interactions energy: -44.369 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.162 local terms energy: -60.092767 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -6.151 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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -93.954158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.954158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.954158 (E_RNA) where: Base-Base interactions energy: -32.324 where: short stacking energy: -31.697 Base-Backbone interact. energy: -0.234 local terms energy: -61.396647 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -8.263 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: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -84.477531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.477531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.477531 (E_RNA) where: Base-Base interactions energy: -31.590 where: short stacking energy: -22.020 Base-Backbone interact. energy: -0.617 local terms energy: -52.270556 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -84.826699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.826699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.826699 (E_RNA) where: Base-Base interactions energy: -25.853 where: short stacking energy: -18.181 Base-Backbone interact. energy: -0.194 local terms energy: -58.780513 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -0.024 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: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -78.102100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.102100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.102100 (E_RNA) where: Base-Base interactions energy: -20.067 where: short stacking energy: -14.618 Base-Backbone interact. energy: -0.441 local terms energy: -57.593495 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -3.149 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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -269.449315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.449315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.449315 (E_RNA) where: Base-Base interactions energy: -184.977 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.482 local terms energy: -83.989830 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -235.989354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.989354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.989354 (E_RNA) where: Base-Base interactions energy: -154.521 where: short stacking energy: -58.760 Base-Backbone interact. energy: -0.626 local terms energy: -80.842243 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -15.108 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: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -234.799049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.799049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.799049 (E_RNA) where: Base-Base interactions energy: -161.322 where: short stacking energy: -64.970 Base-Backbone interact. energy: -0.017 local terms energy: -73.459958 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -19.254 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: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -190.945122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.945122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.945122 (E_RNA) where: Base-Base interactions energy: -117.985 where: short stacking energy: -58.728 Base-Backbone interact. energy: -0.092 local terms energy: -72.868182 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -11.828 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -138.474540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.474540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.474540 (E_RNA) where: Base-Base interactions energy: -71.956 where: short stacking energy: -38.293 Base-Backbone interact. energy: -0.263 local terms energy: -66.255755 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -93.074651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.074651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.074651 (E_RNA) where: Base-Base interactions energy: -25.943 where: short stacking energy: -22.970 Base-Backbone interact. energy: -0.104 local terms energy: -67.027300 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -85.128571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.128571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.128571 (E_RNA) where: Base-Base interactions energy: -37.820 where: short stacking energy: -35.978 Base-Backbone interact. energy: -0.711 local terms energy: -46.598011 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -92.765238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.765238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.765238 (E_RNA) where: Base-Base interactions energy: -30.043 where: short stacking energy: -30.043 Base-Backbone interact. energy: -0.189 local terms energy: -62.533585 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -5.483 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: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -85.238067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.238067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.238067 (E_RNA) where: Base-Base interactions energy: -24.331 where: short stacking energy: -21.892 Base-Backbone interact. energy: -0.319 local terms energy: -60.587719 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -1.723 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: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -81.697968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.697968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.697968 (E_RNA) where: Base-Base interactions energy: -22.896 where: short stacking energy: -22.896 Base-Backbone interact. energy: -0.017 local terms energy: -58.785124 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -4.391 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: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -242.588200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.588200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.588200 (E_RNA) where: Base-Base interactions energy: -159.291 where: short stacking energy: -63.762 Base-Backbone interact. energy: 0.790 local terms energy: -84.087226 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -255.549522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.549522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.549522 (E_RNA) where: Base-Base interactions energy: -181.283 where: short stacking energy: -64.492 Base-Backbone interact. energy: -0.146 local terms energy: -74.120220 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -249.616597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.616597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.616597 (E_RNA) where: Base-Base interactions energy: -173.823 where: short stacking energy: -66.939 Base-Backbone interact. energy: -0.077 local terms energy: -75.716861 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -21.823 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: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -206.157776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.157776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.157776 (E_RNA) where: Base-Base interactions energy: -120.735 where: short stacking energy: -60.687 Base-Backbone interact. energy: -0.765 local terms energy: -84.657276 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -147.621384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.621384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.621384 (E_RNA) where: Base-Base interactions energy: -77.398 where: short stacking energy: -43.861 Base-Backbone interact. energy: -2.356 local terms energy: -67.867719 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -107.444402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.444402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.444402 (E_RNA) where: Base-Base interactions energy: -46.348 where: short stacking energy: -46.348 Base-Backbone interact. energy: -0.453 local terms energy: -60.643665 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -7.513 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -102.256464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.256464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.256464 (E_RNA) where: Base-Base interactions energy: -36.735 where: short stacking energy: -33.955 Base-Backbone interact. energy: -0.296 local terms energy: -65.225823 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -97.744664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.744664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.744664 (E_RNA) where: Base-Base interactions energy: -34.486 where: short stacking energy: -34.486 Base-Backbone interact. energy: -0.001 local terms energy: -63.257315 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -8.986 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -91.084091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.084091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.084091 (E_RNA) where: Base-Base interactions energy: -33.693 where: short stacking energy: -32.053 Base-Backbone interact. energy: -0.104 local terms energy: -57.286522 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -11.156 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -90.537685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.537685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.537685 (E_RNA) where: Base-Base interactions energy: -27.031 where: short stacking energy: -25.670 Base-Backbone interact. energy: -0.107 local terms energy: -63.399474 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -8.032 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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -244.135895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.135895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.135895 (E_RNA) where: Base-Base interactions energy: -152.603 where: short stacking energy: -66.636 Base-Backbone interact. energy: -0.348 local terms energy: -91.185491 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -259.057889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.057889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.057889 (E_RNA) where: Base-Base interactions energy: -170.405 where: short stacking energy: -75.803 Base-Backbone interact. energy: 0.488 local terms energy: -89.141322 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -23.623 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: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -262.551763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.551763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.551763 (E_RNA) where: Base-Base interactions energy: -185.394 where: short stacking energy: -60.321 Base-Backbone interact. energy: -0.763 local terms energy: -76.394960 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -4.164 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: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -198.307511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.307511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.307511 (E_RNA) where: Base-Base interactions energy: -120.411 where: short stacking energy: -53.769 Base-Backbone interact. energy: -0.262 local terms energy: -77.634120 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -14.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -137.183102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.183102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.183102 (E_RNA) where: Base-Base interactions energy: -72.073 where: short stacking energy: -39.471 Base-Backbone interact. energy: -0.012 local terms energy: -65.098340 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -9.324 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -112.526616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.526616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.526616 (E_RNA) where: Base-Base interactions energy: -57.907 where: short stacking energy: -43.404 Base-Backbone interact. energy: -0.080 local terms energy: -54.539406 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -8.523 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: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -94.059460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.059460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.059460 (E_RNA) where: Base-Base interactions energy: -32.636 where: short stacking energy: -32.636 Base-Backbone interact. energy: -0.195 local terms energy: -61.228245 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -8.920 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -99.577602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.577602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.577602 (E_RNA) where: Base-Base interactions energy: -39.160 where: short stacking energy: -21.268 Base-Backbone interact. energy: -0.033 local terms energy: -60.384125 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -4.523 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -94.568907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.568907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.568907 (E_RNA) where: Base-Base interactions energy: -31.267 where: short stacking energy: -29.862 Base-Backbone interact. energy: -0.232 local terms energy: -63.069926 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -6.200 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: 379 Temperature: 1.350000 Total energy: -76.172413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.172413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.172413 (E_RNA) where: Base-Base interactions energy: -28.517 where: short stacking energy: -15.364 Base-Backbone interact. energy: -0.600 local terms energy: -47.055903 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -3.989 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: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -247.224822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.224822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.224822 (E_RNA) where: Base-Base interactions energy: -161.277 where: short stacking energy: -73.330 Base-Backbone interact. energy: -0.615 local terms energy: -85.332633 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -254.459891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.459891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.459891 (E_RNA) where: Base-Base interactions energy: -173.825 where: short stacking energy: -72.542 Base-Backbone interact. energy: 0.346 local terms energy: -80.980831 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -208.322059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.322059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.322059 (E_RNA) where: Base-Base interactions energy: -134.303 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.188 local terms energy: -73.830646 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -11.115 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -239.613887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.613887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.613887 (E_RNA) where: Base-Base interactions energy: -160.377 where: short stacking energy: -56.775 Base-Backbone interact. energy: -0.131 local terms energy: -79.105871 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -121.450372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.450372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.450372 (E_RNA) where: Base-Base interactions energy: -55.619 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.841 local terms energy: -64.990146 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -163.060479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.060479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.060479 (E_RNA) where: Base-Base interactions energy: -93.492 where: short stacking energy: -52.226 Base-Backbone interact. energy: -0.203 local terms energy: -69.365514 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -13.733 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -94.483573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.483573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.483573 (E_RNA) where: Base-Base interactions energy: -37.055 where: short stacking energy: -28.324 Base-Backbone interact. energy: -0.069 local terms energy: -57.359707 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -3.903 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: 380 Temperature: 1.250000 Total energy: -100.267913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.267913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.267913 (E_RNA) where: Base-Base interactions energy: -39.578 where: short stacking energy: -36.198 Base-Backbone interact. energy: -0.793 local terms energy: -59.897224 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -79.179797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.179797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.179797 (E_RNA) where: Base-Base interactions energy: -27.780 where: short stacking energy: -27.780 Base-Backbone interact. energy: -0.060 local terms energy: -51.339122 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -7.423 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -87.644812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.644812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.644812 (E_RNA) where: Base-Base interactions energy: -34.186 where: short stacking energy: -18.758 Base-Backbone interact. energy: 0.293 local terms energy: -53.751810 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -9.875 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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -236.852602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.852602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.852602 (E_RNA) where: Base-Base interactions energy: -154.102 where: short stacking energy: -59.259 Base-Backbone interact. energy: -1.330 local terms energy: -81.421354 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -18.274 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: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -254.561544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.561544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.561544 (E_RNA) where: Base-Base interactions energy: -171.829 where: short stacking energy: -69.321 Base-Backbone interact. energy: -0.339 local terms energy: -82.392827 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -197.371506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.371506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.371506 (E_RNA) where: Base-Base interactions energy: -122.097 where: short stacking energy: -57.581 Base-Backbone interact. energy: -0.940 local terms energy: -74.334699 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -241.481345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.481345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.481345 (E_RNA) where: Base-Base interactions energy: -167.500 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.046 local terms energy: -73.935624 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -16.328 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: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -146.369587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.369587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.369587 (E_RNA) where: Base-Base interactions energy: -83.066 where: short stacking energy: -50.924 Base-Backbone interact. energy: 0.112 local terms energy: -63.415961 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -9.480 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: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -156.277060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.277060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.277060 (E_RNA) where: Base-Base interactions energy: -87.916 where: short stacking energy: -40.962 Base-Backbone interact. energy: -0.183 local terms energy: -68.177989 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -99.050764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.050764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.050764 (E_RNA) where: Base-Base interactions energy: -29.376 where: short stacking energy: -29.376 Base-Backbone interact. energy: -0.153 local terms energy: -69.521941 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -100.142597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.142597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.142597 (E_RNA) where: Base-Base interactions energy: -39.893 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.440 local terms energy: -59.809278 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -85.885481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.885481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.885481 (E_RNA) where: Base-Base interactions energy: -45.213 where: short stacking energy: -28.657 Base-Backbone interact. energy: -0.080 local terms energy: -40.592523 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -10.498 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: 0.212 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: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -93.280093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.280093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.280093 (E_RNA) where: Base-Base interactions energy: -31.627 where: short stacking energy: -31.627 Base-Backbone interact. energy: 1.379 local terms energy: -63.031322 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -5.654 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: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -263.562827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.562827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.562827 (E_RNA) where: Base-Base interactions energy: -171.077 where: short stacking energy: -75.147 Base-Backbone interact. energy: -0.158 local terms energy: -92.328090 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -228.517540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.517540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.517540 (E_RNA) where: Base-Base interactions energy: -153.764 where: short stacking energy: -59.218 Base-Backbone interact. energy: -0.970 local terms energy: -73.783254 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -17.009 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -243.322199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.322199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.322199 (E_RNA) where: Base-Base interactions energy: -173.907 where: short stacking energy: -59.424 Base-Backbone interact. energy: -0.205 local terms energy: -69.210038 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -2.313 tors. eta vs tors. theta energy: -14.794 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -182.073534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.073534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.073534 (E_RNA) where: Base-Base interactions energy: -112.868 where: short stacking energy: -47.621 Base-Backbone interact. energy: -0.273 local terms energy: -68.932906 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -160.932087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.932087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.932087 (E_RNA) where: Base-Base interactions energy: -90.490 where: short stacking energy: -45.780 Base-Backbone interact. energy: -0.544 local terms energy: -69.897793 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -127.220768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.220768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.220768 (E_RNA) where: Base-Base interactions energy: -63.648 where: short stacking energy: -28.517 Base-Backbone interact. energy: -0.856 local terms energy: -62.716592 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -9.993 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: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -101.659238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.659238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659238 (E_RNA) where: Base-Base interactions energy: -40.077 where: short stacking energy: -34.272 Base-Backbone interact. energy: -0.581 local terms energy: -61.001780 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -7.230 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: 382 Temperature: 1.250000 Total energy: -88.116558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.116558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.116558 (E_RNA) where: Base-Base interactions energy: -31.790 where: short stacking energy: -31.099 Base-Backbone interact. energy: -0.895 local terms energy: -55.432089 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -10.872 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: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -87.839745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.839745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.839745 (E_RNA) where: Base-Base interactions energy: -38.930 where: short stacking energy: -24.444 Base-Backbone interact. energy: -0.169 local terms energy: -48.740799 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -1.411 tors. eta vs tors. theta energy: -3.691 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -76.718512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.718512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.718512 (E_RNA) where: Base-Base interactions energy: -17.329 where: short stacking energy: -17.256 Base-Backbone interact. energy: -0.284 local terms energy: -59.105193 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -11.239 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: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -264.491681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.491681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.491681 (E_RNA) where: Base-Base interactions energy: -174.184 where: short stacking energy: -75.896 Base-Backbone interact. energy: -0.432 local terms energy: -89.875457 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -250.446568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.446568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.446568 (E_RNA) where: Base-Base interactions energy: -173.679 where: short stacking energy: -58.619 Base-Backbone interact. energy: -1.745 local terms energy: -75.023230 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -14.725 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: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -221.351155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.351155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.351155 (E_RNA) where: Base-Base interactions energy: -151.852 where: short stacking energy: -57.112 Base-Backbone interact. energy: 1.185 local terms energy: -70.683752 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -182.303044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.303044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.303044 (E_RNA) where: Base-Base interactions energy: -101.486 where: short stacking energy: -50.551 Base-Backbone interact. energy: -0.116 local terms energy: -80.701012 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -14.333 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: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -137.086502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.086502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.086502 (E_RNA) where: Base-Base interactions energy: -64.573 where: short stacking energy: -40.859 Base-Backbone interact. energy: -0.206 local terms energy: -72.307863 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -10.350 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -133.281003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.281003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.281003 (E_RNA) where: Base-Base interactions energy: -67.200 where: short stacking energy: -34.641 Base-Backbone interact. energy: 0.453 local terms energy: -66.533270 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -9.484 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: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -91.868863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.868863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.868863 (E_RNA) where: Base-Base interactions energy: -34.730 where: short stacking energy: -34.730 Base-Backbone interact. energy: -0.087 local terms energy: -57.052065 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -11.481 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: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -100.260103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.260103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.260103 (E_RNA) where: Base-Base interactions energy: -45.574 where: short stacking energy: -39.343 Base-Backbone interact. energy: -0.269 local terms energy: -54.417253 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -9.418 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -7.987 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: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -84.757626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.757626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.757626 (E_RNA) where: Base-Base interactions energy: -24.372 where: short stacking energy: -14.056 Base-Backbone interact. energy: -0.952 local terms energy: -59.433890 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -0.594 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -87.032810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.032810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.032810 (E_RNA) where: Base-Base interactions energy: -25.357 where: short stacking energy: -25.357 Base-Backbone interact. energy: -0.301 local terms energy: -61.375145 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -264.911102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.911102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.911102 (E_RNA) where: Base-Base interactions energy: -175.002 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.169 local terms energy: -89.740681 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -23.619 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: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -262.581161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.581161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.581161 (E_RNA) where: Base-Base interactions energy: -184.528 where: short stacking energy: -67.717 Base-Backbone interact. energy: -0.016 local terms energy: -78.036751 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -224.407491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.407491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.407491 (E_RNA) where: Base-Base interactions energy: -143.090 where: short stacking energy: -70.060 Base-Backbone interact. energy: -0.876 local terms energy: -80.440935 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -185.284523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.284523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.284523 (E_RNA) where: Base-Base interactions energy: -117.623 where: short stacking energy: -57.657 Base-Backbone interact. energy: -0.063 local terms energy: -67.598338 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -7.015 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -13.775 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -167.909340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.909340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.909340 (E_RNA) where: Base-Base interactions energy: -97.681 where: short stacking energy: -54.058 Base-Backbone interact. energy: -0.355 local terms energy: -69.872866 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -17.110 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -141.694645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.694645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.694645 (E_RNA) where: Base-Base interactions energy: -75.555 where: short stacking energy: -31.116 Base-Backbone interact. energy: -0.256 local terms energy: -65.884520 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -117.633020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.633020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.633020 (E_RNA) where: Base-Base interactions energy: -52.769 where: short stacking energy: -43.008 Base-Backbone interact. energy: -0.481 local terms energy: -64.383460 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -101.444000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.444000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.444000 (E_RNA) where: Base-Base interactions energy: -47.172 where: short stacking energy: -44.105 Base-Backbone interact. energy: -0.926 local terms energy: -53.345951 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -7.609 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: 384 Temperature: 1.300000 Total energy: -84.553714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.553714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.553714 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -31.545 Base-Backbone interact. energy: 1.026 local terms energy: -51.872444 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -80.215832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.215832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.215832 (E_RNA) where: Base-Base interactions energy: -14.806 where: short stacking energy: -14.122 Base-Backbone interact. energy: -0.495 local terms energy: -64.914374 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -0.432 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: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -263.308059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.308059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.308059 (E_RNA) where: Base-Base interactions energy: -170.581 where: short stacking energy: -79.326 Base-Backbone interact. energy: -0.851 local terms energy: -91.876683 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -25.112 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: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -253.508477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.508477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.508477 (E_RNA) where: Base-Base interactions energy: -174.817 where: short stacking energy: -51.617 Base-Backbone interact. energy: -1.000 local terms energy: -77.691542 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -3.070 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -221.893595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.893595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.893595 (E_RNA) where: Base-Base interactions energy: -146.167 where: short stacking energy: -58.149 Base-Backbone interact. energy: -0.520 local terms energy: -75.206199 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -14.810 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -190.167908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.167908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.167908 (E_RNA) where: Base-Base interactions energy: -114.528 where: short stacking energy: -60.476 Base-Backbone interact. energy: -0.096 local terms energy: -75.543120 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -17.086 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -148.653676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.653676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.653676 (E_RNA) where: Base-Base interactions energy: -80.849 where: short stacking energy: -35.846 Base-Backbone interact. energy: -0.461 local terms energy: -67.343952 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -10.157 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: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -111.937310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.937310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.937310 (E_RNA) where: Base-Base interactions energy: -59.133 where: short stacking energy: -27.347 Base-Backbone interact. energy: -0.625 local terms energy: -52.179311 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -2.113 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -117.455627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.455627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.455627 (E_RNA) where: Base-Base interactions energy: -65.912 where: short stacking energy: -37.011 Base-Backbone interact. energy: 0.968 local terms energy: -52.511614 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -9.302 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -2.766 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: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -97.568518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.568518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.568518 (E_RNA) where: Base-Base interactions energy: -49.046 where: short stacking energy: -29.439 Base-Backbone interact. energy: 0.811 local terms energy: -49.333661 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -92.785826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.785826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.785826 (E_RNA) where: Base-Base interactions energy: -42.288 where: short stacking energy: -37.070 Base-Backbone interact. energy: -0.399 local terms energy: -50.098733 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -7.902 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -8.359 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: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -88.315631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.315631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.315631 (E_RNA) where: Base-Base interactions energy: -35.565 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.301 local terms energy: -52.449868 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -8.651 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -263.919279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.919279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.919279 (E_RNA) where: Base-Base interactions energy: -175.853 where: short stacking energy: -74.137 Base-Backbone interact. energy: -0.218 local terms energy: -87.848246 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -251.730724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.730724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.730724 (E_RNA) where: Base-Base interactions energy: -173.820 where: short stacking energy: -62.766 Base-Backbone interact. energy: -0.554 local terms energy: -77.356994 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -18.349 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -229.173195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.173195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.173195 (E_RNA) where: Base-Base interactions energy: -146.617 where: short stacking energy: -52.911 Base-Backbone interact. energy: -0.357 local terms energy: -82.199606 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -19.698 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: 386 Temperature: 1.050000 Total energy: -184.863254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.863254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.863254 (E_RNA) where: Base-Base interactions energy: -113.140 where: short stacking energy: -53.445 Base-Backbone interact. energy: -0.113 local terms energy: -71.610474 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -143.220575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.220575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.220575 (E_RNA) where: Base-Base interactions energy: -75.954 where: short stacking energy: -50.485 Base-Backbone interact. energy: -0.034 local terms energy: -67.232980 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -116.049017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.049017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.049017 (E_RNA) where: Base-Base interactions energy: -51.714 where: short stacking energy: -28.346 Base-Backbone interact. energy: -0.027 local terms energy: -64.308214 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -2.091 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -101.235095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.235095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.235095 (E_RNA) where: Base-Base interactions energy: -47.931 where: short stacking energy: -26.697 Base-Backbone interact. energy: 1.601 local terms energy: -54.905309 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -2.838 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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -95.436328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.436328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.436328 (E_RNA) where: Base-Base interactions energy: -40.479 where: short stacking energy: -31.628 Base-Backbone interact. energy: -0.289 local terms energy: -54.669093 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: 0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -91.454530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.454530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.454530 (E_RNA) where: Base-Base interactions energy: -36.510 where: short stacking energy: -27.616 Base-Backbone interact. energy: -0.119 local terms energy: -54.825770 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -4.535 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: 386 Temperature: 1.350000 Total energy: -91.007214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.007214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.007214 (E_RNA) where: Base-Base interactions energy: -40.047 where: short stacking energy: -20.825 Base-Backbone interact. energy: 0.069 local terms energy: -51.029416 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -262.503913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.503913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.503913 (E_RNA) where: Base-Base interactions energy: -171.482 where: short stacking energy: -76.096 Base-Backbone interact. energy: -0.014 local terms energy: -91.008157 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -26.055 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: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -255.433882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.433882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.433882 (E_RNA) where: Base-Base interactions energy: -172.066 where: short stacking energy: -66.257 Base-Backbone interact. energy: -1.334 local terms energy: -82.033947 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -228.622655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.622655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.622655 (E_RNA) where: Base-Base interactions energy: -152.569 where: short stacking energy: -69.979 Base-Backbone interact. energy: -1.502 local terms energy: -74.551937 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -182.954893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.954893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.954893 (E_RNA) where: Base-Base interactions energy: -109.820 where: short stacking energy: -59.877 Base-Backbone interact. energy: -0.048 local terms energy: -73.087312 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -15.516 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -112.539549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.539549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.539549 (E_RNA) where: Base-Base interactions energy: -54.971 where: short stacking energy: -37.428 Base-Backbone interact. energy: -0.213 local terms energy: -57.355649 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -144.259469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.259469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.259469 (E_RNA) where: Base-Base interactions energy: -75.713 where: short stacking energy: -34.448 Base-Backbone interact. energy: -0.571 local terms energy: -67.976219 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -11.723 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: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -101.183319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.183319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.183319 (E_RNA) where: Base-Base interactions energy: -40.498 where: short stacking energy: -40.498 Base-Backbone interact. energy: 0.463 local terms energy: -61.148756 where: bonds (distance) C4'-P energy: -8.229 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -82.525285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.525285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.525285 (E_RNA) where: Base-Base interactions energy: -24.796 where: short stacking energy: -24.796 Base-Backbone interact. energy: -0.193 local terms energy: -57.536106 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -83.810771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.810771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.810771 (E_RNA) where: Base-Base interactions energy: -29.712 where: short stacking energy: -21.324 Base-Backbone interact. energy: -0.155 local terms energy: -53.943834 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -1.842 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -78.336321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.336321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.336321 (E_RNA) where: Base-Base interactions energy: -22.589 where: short stacking energy: -12.664 Base-Backbone interact. energy: 1.561 local terms energy: -57.308264 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -0.054 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: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -265.441873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.441873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.441873 (E_RNA) where: Base-Base interactions energy: -168.481 where: short stacking energy: -77.837 Base-Backbone interact. energy: -0.773 local terms energy: -96.187313 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -13.450 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: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -257.756168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.756168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.756168 (E_RNA) where: Base-Base interactions energy: -178.010 where: short stacking energy: -64.306 Base-Backbone interact. energy: -0.411 local terms energy: -79.334616 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -15.585 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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -227.100684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.100684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.100684 (E_RNA) where: Base-Base interactions energy: -153.286 where: short stacking energy: -62.268 Base-Backbone interact. energy: -0.386 local terms energy: -73.429317 where: bonds (distance) C4'-P energy: -10.444 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -17.600 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: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -184.875461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.875461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.875461 (E_RNA) where: Base-Base interactions energy: -112.066 where: short stacking energy: -65.963 Base-Backbone interact. energy: -0.911 local terms energy: -71.898943 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -142.135384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.135384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.135384 (E_RNA) where: Base-Base interactions energy: -76.704 where: short stacking energy: -40.190 Base-Backbone interact. energy: 0.716 local terms energy: -66.147957 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -125.812089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.812089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.812089 (E_RNA) where: Base-Base interactions energy: -68.404 where: short stacking energy: -36.484 Base-Backbone interact. energy: -0.505 local terms energy: -56.903563 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -106.770506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.770506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.770506 (E_RNA) where: Base-Base interactions energy: -49.547 where: short stacking energy: -49.547 Base-Backbone interact. energy: -0.118 local terms energy: -57.104934 where: bonds (distance) C4'-P energy: -7.536 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -10.964 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: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -90.439409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.439409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.439409 (E_RNA) where: Base-Base interactions energy: -30.877 where: short stacking energy: -20.516 Base-Backbone interact. energy: -0.158 local terms energy: -59.403955 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -85.043574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.043574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.043574 (E_RNA) where: Base-Base interactions energy: -27.924 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.065 local terms energy: -57.054033 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -10.734 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -7.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -85.277651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.277651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.277651 (E_RNA) where: Base-Base interactions energy: -32.038 where: short stacking energy: -32.038 Base-Backbone interact. energy: -0.512 local terms energy: -52.727508 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -2.744 tors. eta vs tors. theta energy: -2.984 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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -261.193611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.193611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.193611 (E_RNA) where: Base-Base interactions energy: -171.261 where: short stacking energy: -78.571 Base-Backbone interact. energy: -0.168 local terms energy: -89.764620 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -255.161323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.161323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.161323 (E_RNA) where: Base-Base interactions energy: -182.089 where: short stacking energy: -52.674 Base-Backbone interact. energy: 0.273 local terms energy: -73.345299 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -218.683969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.683969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.683969 (E_RNA) where: Base-Base interactions energy: -146.086 where: short stacking energy: -53.790 Base-Backbone interact. energy: -0.668 local terms energy: -71.929634 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -186.972542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.972542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.972542 (E_RNA) where: Base-Base interactions energy: -113.895 where: short stacking energy: -61.134 Base-Backbone interact. energy: -0.021 local terms energy: -73.056417 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -152.259933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.259933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.259933 (E_RNA) where: Base-Base interactions energy: -85.625 where: short stacking energy: -47.424 Base-Backbone interact. energy: -0.058 local terms energy: -66.576846 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -137.002670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.002670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.002670 (E_RNA) where: Base-Base interactions energy: -78.329 where: short stacking energy: -45.344 Base-Backbone interact. energy: -0.752 local terms energy: -57.921616 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -101.612211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.612211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.612211 (E_RNA) where: Base-Base interactions energy: -38.913 where: short stacking energy: -38.485 Base-Backbone interact. energy: -0.057 local terms energy: -62.641726 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -10.504 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: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -107.651288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.651288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.651288 (E_RNA) where: Base-Base interactions energy: -52.568 where: short stacking energy: -20.574 Base-Backbone interact. energy: -0.283 local terms energy: -54.799780 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: 0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -91.562448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.562448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.562448 (E_RNA) where: Base-Base interactions energy: -36.888 where: short stacking energy: -25.608 Base-Backbone interact. energy: 1.019 local terms energy: -55.693931 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -2.254 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -86.268920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.268920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.268920 (E_RNA) where: Base-Base interactions energy: -33.530 where: short stacking energy: -28.099 Base-Backbone interact. energy: -0.251 local terms energy: -52.487810 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -268.241132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.241132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.241132 (E_RNA) where: Base-Base interactions energy: -177.323 where: short stacking energy: -73.239 Base-Backbone interact. energy: -0.270 local terms energy: -90.648285 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -12.209 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: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -246.611902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.611902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.611902 (E_RNA) where: Base-Base interactions energy: -165.166 where: short stacking energy: -51.884 Base-Backbone interact. energy: -0.164 local terms energy: -81.282295 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -18.425 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: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -198.849587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.849587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.849587 (E_RNA) where: Base-Base interactions energy: -126.469 where: short stacking energy: -57.755 Base-Backbone interact. energy: -0.713 local terms energy: -71.667816 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -20.206 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: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -222.065074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.065074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.065074 (E_RNA) where: Base-Base interactions energy: -146.609 where: short stacking energy: -63.670 Base-Backbone interact. energy: -0.136 local terms energy: -75.320196 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -139.091881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.091881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.091881 (E_RNA) where: Base-Base interactions energy: -75.822 where: short stacking energy: -44.095 Base-Backbone interact. energy: -0.342 local terms energy: -62.927057 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -147.994359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.994359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.994359 (E_RNA) where: Base-Base interactions energy: -78.161 where: short stacking energy: -43.833 Base-Backbone interact. energy: 1.764 local terms energy: -71.597352 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -93.230662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.230662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.230662 (E_RNA) where: Base-Base interactions energy: -40.204 where: short stacking energy: -34.895 Base-Backbone interact. energy: -0.507 local terms energy: -52.519133 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -9.536 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -98.303494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.303494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.303494 (E_RNA) where: Base-Base interactions energy: -35.421 where: short stacking energy: -35.421 Base-Backbone interact. energy: -0.301 local terms energy: -62.581438 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -82.678813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.678813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.678813 (E_RNA) where: Base-Base interactions energy: -49.156 where: short stacking energy: -14.536 Base-Backbone interact. energy: -0.712 local terms energy: -32.810737 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: 0.375 tors. eta vs tors. theta energy: 7.291 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: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -77.671856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.671856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.671856 (E_RNA) where: Base-Base interactions energy: -24.085 where: short stacking energy: -19.945 Base-Backbone interact. energy: -0.315 local terms energy: -53.271699 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -8.664 flat angles P-C4'-P energy: -13.628 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -262.371939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.371939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.371939 (E_RNA) where: Base-Base interactions energy: -171.180 where: short stacking energy: -75.738 Base-Backbone interact. energy: -0.001 local terms energy: -91.190521 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -25.960 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: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -253.252634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.252634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.252634 (E_RNA) where: Base-Base interactions energy: -176.902 where: short stacking energy: -60.086 Base-Backbone interact. energy: 1.900 local terms energy: -78.251061 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -14.343 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -191.845190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.845190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.845190 (E_RNA) where: Base-Base interactions energy: -112.981 where: short stacking energy: -62.688 Base-Backbone interact. energy: -0.044 local terms energy: -78.819986 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -228.821416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.821416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.821416 (E_RNA) where: Base-Base interactions energy: -159.227 where: short stacking energy: -71.152 Base-Backbone interact. energy: -0.415 local terms energy: -69.179364 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -152.660148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.660148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.660148 (E_RNA) where: Base-Base interactions energy: -82.210 where: short stacking energy: -41.911 Base-Backbone interact. energy: -0.054 local terms energy: -70.395925 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -105.607093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.607093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.607093 (E_RNA) where: Base-Base interactions energy: -45.668 where: short stacking energy: -35.281 Base-Backbone interact. energy: -0.295 local terms energy: -59.643983 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -90.845017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.845017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.845017 (E_RNA) where: Base-Base interactions energy: -28.420 where: short stacking energy: -22.335 Base-Backbone interact. energy: -0.104 local terms energy: -62.321655 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -109.356848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.356848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.356848 (E_RNA) where: Base-Base interactions energy: -48.189 where: short stacking energy: -35.917 Base-Backbone interact. energy: -0.242 local terms energy: -60.925329 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -107.327426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.327426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.327426 (E_RNA) where: Base-Base interactions energy: -43.233 where: short stacking energy: -34.140 Base-Backbone interact. energy: -0.142 local terms energy: -63.952203 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -88.956583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.956583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.956583 (E_RNA) where: Base-Base interactions energy: -35.665 where: short stacking energy: -31.390 Base-Backbone interact. energy: 0.931 local terms energy: -54.223280 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -0.221 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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -261.460111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.460111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.460111 (E_RNA) where: Base-Base interactions energy: -170.525 where: short stacking energy: -67.379 Base-Backbone interact. energy: -0.004 local terms energy: -90.930648 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -24.827 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: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -254.882957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.882957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.882957 (E_RNA) where: Base-Base interactions energy: -177.314 where: short stacking energy: -65.629 Base-Backbone interact. energy: -0.424 local terms energy: -77.144727 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -238.005189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.005189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.005189 (E_RNA) where: Base-Base interactions energy: -149.965 where: short stacking energy: -61.421 Base-Backbone interact. energy: -0.130 local terms energy: -87.909551 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -177.110979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.110979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.110979 (E_RNA) where: Base-Base interactions energy: -104.958 where: short stacking energy: -56.239 Base-Backbone interact. energy: -0.335 local terms energy: -71.818194 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -14.240 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -150.416873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.416873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.416873 (E_RNA) where: Base-Base interactions energy: -78.782 where: short stacking energy: -48.146 Base-Backbone interact. energy: -0.135 local terms energy: -71.498968 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -12.497 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -95.254914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.254914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.254914 (E_RNA) where: Base-Base interactions energy: -39.034 where: short stacking energy: -36.417 Base-Backbone interact. energy: -1.108 local terms energy: -55.112763 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -8.810 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: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -90.170102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.170102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.170102 (E_RNA) where: Base-Base interactions energy: -41.115 where: short stacking energy: -33.116 Base-Backbone interact. energy: -0.145 local terms energy: -48.910286 where: bonds (distance) C4'-P energy: -10.042 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -7.837 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -87.144613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.144613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.144613 (E_RNA) where: Base-Base interactions energy: -33.055 where: short stacking energy: -32.148 Base-Backbone interact. energy: -0.295 local terms energy: -53.794950 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -9.622 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -91.264614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.264614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.264614 (E_RNA) where: Base-Base interactions energy: -45.476 where: short stacking energy: -21.100 Base-Backbone interact. energy: -0.775 local terms energy: -45.013598 where: bonds (distance) C4'-P energy: -8.079 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: 3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -87.298192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.298192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.298192 (E_RNA) where: Base-Base interactions energy: -32.599 where: short stacking energy: -32.241 Base-Backbone interact. energy: -0.243 local terms energy: -54.456856 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -3.214 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -269.275383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.275383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.275383 (E_RNA) where: Base-Base interactions energy: -181.991 where: short stacking energy: -70.376 Base-Backbone interact. energy: -0.004 local terms energy: -87.279899 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -255.935823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.935823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.935823 (E_RNA) where: Base-Base interactions energy: -184.294 where: short stacking energy: -70.950 Base-Backbone interact. energy: -0.740 local terms energy: -70.901680 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -234.181355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.181355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.181355 (E_RNA) where: Base-Base interactions energy: -158.879 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.558 local terms energy: -74.744165 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -194.407063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.407063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.407063 (E_RNA) where: Base-Base interactions energy: -117.210 where: short stacking energy: -58.573 Base-Backbone interact. energy: -0.899 local terms energy: -76.297468 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -15.811 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -158.687021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.687021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.687021 (E_RNA) where: Base-Base interactions energy: -93.727 where: short stacking energy: -40.962 Base-Backbone interact. energy: -1.020 local terms energy: -63.940062 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -8.014 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: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -100.727364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.727364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.727364 (E_RNA) where: Base-Base interactions energy: -35.150 where: short stacking energy: -29.604 Base-Backbone interact. energy: -0.248 local terms energy: -65.329170 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -91.895731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.895731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.895731 (E_RNA) where: Base-Base interactions energy: -36.120 where: short stacking energy: -36.120 Base-Backbone interact. energy: -0.159 local terms energy: -55.616841 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -8.848 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: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -98.066585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.066585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.066585 (E_RNA) where: Base-Base interactions energy: -37.186 where: short stacking energy: -26.310 Base-Backbone interact. energy: -0.260 local terms energy: -60.619909 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -82.617245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.617245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.617245 (E_RNA) where: Base-Base interactions energy: -25.443 where: short stacking energy: -24.370 Base-Backbone interact. energy: 0.170 local terms energy: -57.343811 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -83.171312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.171312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.171312 (E_RNA) where: Base-Base interactions energy: -36.540 where: short stacking energy: -24.985 Base-Backbone interact. energy: 1.673 local terms energy: -48.304402 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -7.754 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: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -268.605236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.605236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.605236 (E_RNA) where: Base-Base interactions energy: -180.620 where: short stacking energy: -79.738 Base-Backbone interact. energy: -0.007 local terms energy: -87.978424 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -25.122 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: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -259.643518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.643518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.643518 (E_RNA) where: Base-Base interactions energy: -185.371 where: short stacking energy: -67.809 Base-Backbone interact. energy: -0.853 local terms energy: -73.419870 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -214.900130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.900130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.900130 (E_RNA) where: Base-Base interactions energy: -135.091 where: short stacking energy: -57.445 Base-Backbone interact. energy: -0.710 local terms energy: -79.099740 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -17.987 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: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -196.393538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.393538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.393538 (E_RNA) where: Base-Base interactions energy: -116.683 where: short stacking energy: -65.771 Base-Backbone interact. energy: 1.264 local terms energy: -80.974245 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -20.442 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: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -123.605406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.605406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.605406 (E_RNA) where: Base-Base interactions energy: -47.701 where: short stacking energy: -33.485 Base-Backbone interact. energy: -0.232 local terms energy: -75.672309 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -6.876 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: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -153.737217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.737217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.737217 (E_RNA) where: Base-Base interactions energy: -89.670 where: short stacking energy: -37.238 Base-Backbone interact. energy: 0.005 local terms energy: -64.072056 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -101.585708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.585708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.585708 (E_RNA) where: Base-Base interactions energy: -41.328 where: short stacking energy: -32.579 Base-Backbone interact. energy: -0.785 local terms energy: -59.473011 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -114.396689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.396689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.396689 (E_RNA) where: Base-Base interactions energy: -41.707 where: short stacking energy: -41.707 Base-Backbone interact. energy: -0.101 local terms energy: -72.588132 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -11.594 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: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -91.313059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.313059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.313059 (E_RNA) where: Base-Base interactions energy: -40.986 where: short stacking energy: -38.105 Base-Backbone interact. energy: -0.034 local terms energy: -50.292665 where: bonds (distance) C4'-P energy: -7.881 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -84.364403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.364403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.364403 (E_RNA) where: Base-Base interactions energy: -31.173 where: short stacking energy: -22.200 Base-Backbone interact. energy: -1.168 local terms energy: -52.022890 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -2.387 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: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -259.263851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.263851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.263851 (E_RNA) where: Base-Base interactions energy: -183.287 where: short stacking energy: -67.746 Base-Backbone interact. energy: -0.092 local terms energy: -75.885582 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -257.723359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.723359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.723359 (E_RNA) where: Base-Base interactions energy: -179.305 where: short stacking energy: -57.692 Base-Backbone interact. energy: -1.374 local terms energy: -77.043596 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -19.643 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: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -211.436986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.436986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.436986 (E_RNA) where: Base-Base interactions energy: -137.044 where: short stacking energy: -60.938 Base-Backbone interact. energy: -0.521 local terms energy: -73.871922 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -15.154 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -178.889432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.889432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.889432 (E_RNA) where: Base-Base interactions energy: -109.992 where: short stacking energy: -62.169 Base-Backbone interact. energy: -0.188 local terms energy: -68.709147 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -9.483 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: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -128.404126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.404126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.404126 (E_RNA) where: Base-Base interactions energy: -66.611 where: short stacking energy: -34.992 Base-Backbone interact. energy: -0.341 local terms energy: -61.452103 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -102.744193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.744193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.744193 (E_RNA) where: Base-Base interactions energy: -39.222 where: short stacking energy: -34.338 Base-Backbone interact. energy: 5.054 local terms energy: -68.576669 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -142.394946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.394946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.394946 (E_RNA) where: Base-Base interactions energy: -83.389 where: short stacking energy: -49.141 Base-Backbone interact. energy: -0.877 local terms energy: -58.128286 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -9.315 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: 395 Temperature: 1.250000 Total energy: -90.596372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.596372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.596372 (E_RNA) where: Base-Base interactions energy: -30.035 where: short stacking energy: -28.188 Base-Backbone interact. energy: -0.206 local terms energy: -60.355748 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -109.071470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.071470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.071470 (E_RNA) where: Base-Base interactions energy: -50.637 where: short stacking energy: -34.765 Base-Backbone interact. energy: -0.198 local terms energy: -58.236577 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -12.086 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: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -86.402212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.402212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.402212 (E_RNA) where: Base-Base interactions energy: -41.751 where: short stacking energy: -18.265 Base-Backbone interact. energy: -0.367 local terms energy: -44.284266 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: 3.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -258.383210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.383210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.383210 (E_RNA) where: Base-Base interactions energy: -176.802 where: short stacking energy: -61.964 Base-Backbone interact. energy: -1.824 local terms energy: -79.756866 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -5.675 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: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -257.796505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.796505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.796505 (E_RNA) where: Base-Base interactions energy: -168.378 where: short stacking energy: -76.460 Base-Backbone interact. energy: -0.002 local terms energy: -89.416473 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -23.541 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -217.822245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.822245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.822245 (E_RNA) where: Base-Base interactions energy: -140.836 where: short stacking energy: -63.165 Base-Backbone interact. energy: -0.157 local terms energy: -76.829369 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -188.565648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.565648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.565648 (E_RNA) where: Base-Base interactions energy: -111.382 where: short stacking energy: -64.720 Base-Backbone interact. energy: -0.530 local terms energy: -76.652959 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -126.203855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.203855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.203855 (E_RNA) where: Base-Base interactions energy: -59.821 where: short stacking energy: -33.857 Base-Backbone interact. energy: -0.198 local terms energy: -66.184888 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -102.841502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.841502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.841502 (E_RNA) where: Base-Base interactions energy: -40.853 where: short stacking energy: -36.252 Base-Backbone interact. energy: -0.191 local terms energy: -61.797296 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -132.549169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.549169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.549169 (E_RNA) where: Base-Base interactions energy: -75.692 where: short stacking energy: -37.109 Base-Backbone interact. energy: 0.168 local terms energy: -57.026020 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -2.977 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: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -96.377299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.377299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.377299 (E_RNA) where: Base-Base interactions energy: -34.713 where: short stacking energy: -29.287 Base-Backbone interact. energy: -0.288 local terms energy: -61.376264 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -4.501 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: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -95.617683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.617683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.617683 (E_RNA) where: Base-Base interactions energy: -33.928 where: short stacking energy: -32.128 Base-Backbone interact. energy: -0.151 local terms energy: -61.539205 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -99.661139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.661139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.661139 (E_RNA) where: Base-Base interactions energy: -43.190 where: short stacking energy: -22.077 Base-Backbone interact. energy: -0.035 local terms energy: -56.436798 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: 1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -267.707915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.707915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.707915 (E_RNA) where: Base-Base interactions energy: -182.766 where: short stacking energy: -56.886 Base-Backbone interact. energy: -2.193 local terms energy: -82.748883 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -8.577 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: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -266.575285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.575285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.575285 (E_RNA) where: Base-Base interactions energy: -180.131 where: short stacking energy: -80.125 Base-Backbone interact. energy: -0.000 local terms energy: -86.443804 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -221.670033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.670033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.670033 (E_RNA) where: Base-Base interactions energy: -143.401 where: short stacking energy: -64.672 Base-Backbone interact. energy: -0.789 local terms energy: -77.480668 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -21.619 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -191.800568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.800568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.800568 (E_RNA) where: Base-Base interactions energy: -120.471 where: short stacking energy: -60.307 Base-Backbone interact. energy: -0.741 local terms energy: -70.589183 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -117.175237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.175237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.175237 (E_RNA) where: Base-Base interactions energy: -49.800 where: short stacking energy: -49.800 Base-Backbone interact. energy: -0.030 local terms energy: -67.345582 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -148.869303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.869303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.869303 (E_RNA) where: Base-Base interactions energy: -77.852 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.670 local terms energy: -70.347273 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -106.564803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.564803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.564803 (E_RNA) where: Base-Base interactions energy: -40.633 where: short stacking energy: -40.633 Base-Backbone interact. energy: -0.148 local terms energy: -65.783903 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -8.847 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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -98.976035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.976035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.976035 (E_RNA) where: Base-Base interactions energy: -33.994 where: short stacking energy: -27.160 Base-Backbone interact. energy: -0.073 local terms energy: -64.909035 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -1.919 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -91.941601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.941601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.941601 (E_RNA) where: Base-Base interactions energy: -33.979 where: short stacking energy: -33.979 Base-Backbone interact. energy: 0.524 local terms energy: -58.486424 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -11.153 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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -85.380804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.380804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.380804 (E_RNA) where: Base-Base interactions energy: -29.861 where: short stacking energy: -29.861 Base-Backbone interact. energy: -0.159 local terms energy: -55.360763 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -258.187303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.187303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.187303 (E_RNA) where: Base-Base interactions energy: -166.628 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.285 local terms energy: -91.273976 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -261.750255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.750255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.750255 (E_RNA) where: Base-Base interactions energy: -178.609 where: short stacking energy: -65.252 Base-Backbone interact. energy: -0.274 local terms energy: -82.867569 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -229.736324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.736324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.736324 (E_RNA) where: Base-Base interactions energy: -144.276 where: short stacking energy: -67.139 Base-Backbone interact. energy: -0.108 local terms energy: -85.351853 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -17.671 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: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -197.066451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.066451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.066451 (E_RNA) where: Base-Base interactions energy: -115.972 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.777 local terms energy: -80.317987 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -160.583616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.583616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.583616 (E_RNA) where: Base-Base interactions energy: -91.222 where: short stacking energy: -54.026 Base-Backbone interact. energy: 3.753 local terms energy: -73.115357 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -12.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -99.053672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.053672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.053672 (E_RNA) where: Base-Base interactions energy: -41.173 where: short stacking energy: -31.274 Base-Backbone interact. energy: -0.622 local terms energy: -57.258826 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -8.112 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: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -116.988368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.988368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.988368 (E_RNA) where: Base-Base interactions energy: -46.583 where: short stacking energy: -45.259 Base-Backbone interact. energy: -0.852 local terms energy: -69.552645 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -88.563194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.563194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.563194 (E_RNA) where: Base-Base interactions energy: -23.535 where: short stacking energy: -18.317 Base-Backbone interact. energy: -0.322 local terms energy: -64.706313 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -82.777397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.777397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.777397 (E_RNA) where: Base-Base interactions energy: -31.067 where: short stacking energy: -16.646 Base-Backbone interact. energy: -1.306 local terms energy: -50.404008 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -2.938 tors. eta vs tors. theta energy: -1.256 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: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -84.261793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.261793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.261793 (E_RNA) where: Base-Base interactions energy: -23.527 where: short stacking energy: -17.809 Base-Backbone interact. energy: -0.437 local terms energy: -60.297773 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: 0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -267.756236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.756236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.756236 (E_RNA) where: Base-Base interactions energy: -175.040 where: short stacking energy: -79.870 Base-Backbone interact. energy: -0.042 local terms energy: -92.674806 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -236.013223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.013223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.013223 (E_RNA) where: Base-Base interactions energy: -155.077 where: short stacking energy: -58.550 Base-Backbone interact. energy: -0.113 local terms energy: -80.823107 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -15.728 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: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -259.198638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.198638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.198638 (E_RNA) where: Base-Base interactions energy: -186.716 where: short stacking energy: -67.098 Base-Backbone interact. energy: -0.210 local terms energy: -72.272745 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -184.389425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.389425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.389425 (E_RNA) where: Base-Base interactions energy: -111.286 where: short stacking energy: -67.791 Base-Backbone interact. energy: 0.643 local terms energy: -73.746675 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -154.631706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.631706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.631706 (E_RNA) where: Base-Base interactions energy: -87.251 where: short stacking energy: -51.644 Base-Backbone interact. energy: -0.428 local terms energy: -66.952677 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -129.034821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.034821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.034821 (E_RNA) where: Base-Base interactions energy: -51.638 where: short stacking energy: -48.398 Base-Backbone interact. energy: -0.412 local terms energy: -76.984455 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -13.955 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -109.302616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.302616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.302616 (E_RNA) where: Base-Base interactions energy: -46.998 where: short stacking energy: -26.903 Base-Backbone interact. energy: 0.957 local terms energy: -63.261319 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: 0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -97.274662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.274662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.274662 (E_RNA) where: Base-Base interactions energy: -39.004 where: short stacking energy: -38.191 Base-Backbone interact. energy: 0.720 local terms energy: -58.990834 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -10.664 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: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -90.605419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.605419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.605419 (E_RNA) where: Base-Base interactions energy: -31.115 where: short stacking energy: -29.611 Base-Backbone interact. energy: -0.726 local terms energy: -58.764428 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -79.626590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.626590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.626590 (E_RNA) where: Base-Base interactions energy: -26.012 where: short stacking energy: -23.226 Base-Backbone interact. energy: -0.274 local terms energy: -53.340267 where: bonds (distance) C4'-P energy: -8.718 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -247.158048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.158048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.158048 (E_RNA) where: Base-Base interactions energy: -163.616 where: short stacking energy: -68.857 Base-Backbone interact. energy: -0.566 local terms energy: -82.976398 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -258.520925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.520925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.520925 (E_RNA) where: Base-Base interactions energy: -171.022 where: short stacking energy: -74.402 Base-Backbone interact. energy: -0.288 local terms energy: -87.210439 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -255.313614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.313614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.313614 (E_RNA) where: Base-Base interactions energy: -178.195 where: short stacking energy: -58.035 Base-Backbone interact. energy: -0.383 local terms energy: -76.735674 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -17.671 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: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -195.286796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.286796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.286796 (E_RNA) where: Base-Base interactions energy: -112.374 where: short stacking energy: -58.672 Base-Backbone interact. energy: -0.650 local terms energy: -82.263147 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -11.129 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: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -119.408126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.408126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.408126 (E_RNA) where: Base-Base interactions energy: -48.627 where: short stacking energy: -31.539 Base-Backbone interact. energy: 1.806 local terms energy: -72.587005 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -138.638604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.638604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.638604 (E_RNA) where: Base-Base interactions energy: -74.399 where: short stacking energy: -45.125 Base-Backbone interact. energy: -0.160 local terms energy: -64.078833 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -95.270296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.270296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.270296 (E_RNA) where: Base-Base interactions energy: -40.480 where: short stacking energy: -27.619 Base-Backbone interact. energy: -0.168 local terms energy: -54.622896 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -2.961 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -88.177692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.177692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.177692 (E_RNA) where: Base-Base interactions energy: -35.826 where: short stacking energy: -35.246 Base-Backbone interact. energy: -1.346 local terms energy: -51.005283 where: bonds (distance) C4'-P energy: -8.287 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -88.519577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.519577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.519577 (E_RNA) where: Base-Base interactions energy: -21.994 where: short stacking energy: -22.794 Base-Backbone interact. energy: -1.189 local terms energy: -65.336168 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -9.664 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -75.453142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.453142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.453142 (E_RNA) where: Base-Base interactions energy: -29.133 where: short stacking energy: -25.227 Base-Backbone interact. energy: -0.059 local terms energy: -46.260411 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -251.643734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.643734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.643734 (E_RNA) where: Base-Base interactions energy: -167.379 where: short stacking energy: -63.166 Base-Backbone interact. energy: -0.256 local terms energy: -84.009222 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -12.446 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: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -253.463224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.463224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.463224 (E_RNA) where: Base-Base interactions energy: -164.627 where: short stacking energy: -76.585 Base-Backbone interact. energy: 1.822 local terms energy: -90.658777 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -256.295608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.295608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.295608 (E_RNA) where: Base-Base interactions energy: -185.355 where: short stacking energy: -64.490 Base-Backbone interact. energy: -0.368 local terms energy: -70.572280 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -201.181500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.181500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.181500 (E_RNA) where: Base-Base interactions energy: -118.183 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.072 local terms energy: -82.927083 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -127.892333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.892333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.892333 (E_RNA) where: Base-Base interactions energy: -59.879 where: short stacking energy: -37.027 Base-Backbone interact. energy: -0.618 local terms energy: -67.395599 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -147.492025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.492025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.492025 (E_RNA) where: Base-Base interactions energy: -74.665 where: short stacking energy: -44.739 Base-Backbone interact. energy: -0.206 local terms energy: -72.621186 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -9.568 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -93.241926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.241926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.241926 (E_RNA) where: Base-Base interactions energy: -32.107 where: short stacking energy: -31.901 Base-Backbone interact. energy: -0.115 local terms energy: -61.020505 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -6.461 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: 401 Temperature: 1.250000 Total energy: -93.622704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.622704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.622704 (E_RNA) where: Base-Base interactions energy: -36.436 where: short stacking energy: -27.783 Base-Backbone interact. energy: -0.230 local terms energy: -56.956730 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -9.726 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -83.790417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.790417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.790417 (E_RNA) where: Base-Base interactions energy: -26.073 where: short stacking energy: -25.696 Base-Backbone interact. energy: -0.164 local terms energy: -57.553595 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -2.391 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: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -87.485543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.485543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.485543 (E_RNA) where: Base-Base interactions energy: -30.345 where: short stacking energy: -24.477 Base-Backbone interact. energy: -0.426 local terms energy: -56.714187 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -2.186 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: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -263.766071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.766071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.766071 (E_RNA) where: Base-Base interactions energy: -177.995 where: short stacking energy: -81.560 Base-Backbone interact. energy: -0.000 local terms energy: -85.770596 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -11.659 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: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -237.614676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.614676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.614676 (E_RNA) where: Base-Base interactions energy: -156.405 where: short stacking energy: -53.955 Base-Backbone interact. energy: -0.393 local terms energy: -80.816768 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -16.618 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: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -254.614930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.614930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.614930 (E_RNA) where: Base-Base interactions energy: -184.037 where: short stacking energy: -70.877 Base-Backbone interact. energy: -1.046 local terms energy: -69.531238 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: 0.961 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -201.826980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.826980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.826980 (E_RNA) where: Base-Base interactions energy: -118.792 where: short stacking energy: -62.758 Base-Backbone interact. energy: -0.794 local terms energy: -82.241036 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -159.141483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.141483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.141483 (E_RNA) where: Base-Base interactions energy: -88.712 where: short stacking energy: -46.806 Base-Backbone interact. energy: 0.718 local terms energy: -71.147275 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -14.547 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: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -116.424377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.424377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.424377 (E_RNA) where: Base-Base interactions energy: -59.781 where: short stacking energy: -34.487 Base-Backbone interact. energy: -0.097 local terms energy: -56.547015 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -1.114 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -103.934531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934531 (E_RNA) where: Base-Base interactions energy: -38.326 where: short stacking energy: -38.326 Base-Backbone interact. energy: -0.017 local terms energy: -65.590829 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -11.995 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: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -100.285389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.285389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.285389 (E_RNA) where: Base-Base interactions energy: -49.726 where: short stacking energy: -26.921 Base-Backbone interact. energy: -0.250 local terms energy: -50.309749 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -91.555351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.555351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.555351 (E_RNA) where: Base-Base interactions energy: -37.272 where: short stacking energy: -33.048 Base-Backbone interact. energy: -0.171 local terms energy: -54.112309 where: bonds (distance) C4'-P energy: -7.213 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -2.533 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: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -92.368010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.368010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.368010 (E_RNA) where: Base-Base interactions energy: -37.582 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.078 local terms energy: -54.707867 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -3.840 tors. eta vs tors. theta energy: -9.098 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -261.927428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.927428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.927428 (E_RNA) where: Base-Base interactions energy: -178.029 where: short stacking energy: -74.344 Base-Backbone interact. energy: -0.017 local terms energy: -83.880843 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -9.083 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: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -247.429426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.429426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.429426 (E_RNA) where: Base-Base interactions energy: -167.540 where: short stacking energy: -65.840 Base-Backbone interact. energy: -0.435 local terms energy: -79.455168 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -19.567 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: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -228.420378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.420378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.420378 (E_RNA) where: Base-Base interactions energy: -151.828 where: short stacking energy: -61.323 Base-Backbone interact. energy: -0.586 local terms energy: -76.005927 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -14.433 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: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -207.754780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.754780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.754780 (E_RNA) where: Base-Base interactions energy: -131.291 where: short stacking energy: -60.211 Base-Backbone interact. energy: -0.846 local terms energy: -75.617347 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -15.439 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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -168.761925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.761925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.761925 (E_RNA) where: Base-Base interactions energy: -97.958 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.077 local terms energy: -70.727837 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -122.497241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.497241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.497241 (E_RNA) where: Base-Base interactions energy: -59.968 where: short stacking energy: -35.663 Base-Backbone interact. energy: -0.109 local terms energy: -62.420101 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -91.565565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.565565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.565565 (E_RNA) where: Base-Base interactions energy: -27.535 where: short stacking energy: -27.535 Base-Backbone interact. energy: -0.153 local terms energy: -63.877684 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -5.360 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: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -127.855483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.855483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.855483 (E_RNA) where: Base-Base interactions energy: -69.650 where: short stacking energy: -34.007 Base-Backbone interact. energy: 4.304 local terms energy: -62.509878 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -84.046443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.046443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.046443 (E_RNA) where: Base-Base interactions energy: -44.502 where: short stacking energy: -32.131 Base-Backbone interact. energy: 2.449 local terms energy: -41.993447 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -9.357 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: 0.379 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -87.375587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.375587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.375587 (E_RNA) where: Base-Base interactions energy: -32.326 where: short stacking energy: -32.261 Base-Backbone interact. energy: -0.073 local terms energy: -54.976746 where: bonds (distance) C4'-P energy: -6.178 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -265.846539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.846539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.846539 (E_RNA) where: Base-Base interactions energy: -174.609 where: short stacking energy: -77.530 Base-Backbone interact. energy: -0.164 local terms energy: -91.073085 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -8.620 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -256.352000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.352000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.352000 (E_RNA) where: Base-Base interactions energy: -175.502 where: short stacking energy: -56.018 Base-Backbone interact. energy: -0.117 local terms energy: -80.733083 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -232.868965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.868965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.868965 (E_RNA) where: Base-Base interactions energy: -157.252 where: short stacking energy: -64.257 Base-Backbone interact. energy: -0.263 local terms energy: -75.353504 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -16.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -190.636067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.636067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.636067 (E_RNA) where: Base-Base interactions energy: -114.269 where: short stacking energy: -55.939 Base-Backbone interact. energy: -0.195 local terms energy: -76.172159 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -162.314752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.314752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.314752 (E_RNA) where: Base-Base interactions energy: -96.225 where: short stacking energy: -46.466 Base-Backbone interact. energy: -0.335 local terms energy: -65.754506 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -11.221 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -111.672730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.672730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.672730 (E_RNA) where: Base-Base interactions energy: -49.931 where: short stacking energy: -42.583 Base-Backbone interact. energy: -0.287 local terms energy: -61.454481 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -131.299374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.299374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.299374 (E_RNA) where: Base-Base interactions energy: -79.820 where: short stacking energy: -36.045 Base-Backbone interact. energy: -0.480 local terms energy: -51.000027 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -3.184 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: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -96.552272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.552272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.552272 (E_RNA) where: Base-Base interactions energy: -34.521 where: short stacking energy: -34.521 Base-Backbone interact. energy: -0.305 local terms energy: -61.726181 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -8.340 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -87.692858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.692858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.692858 (E_RNA) where: Base-Base interactions energy: -33.244 where: short stacking energy: -31.147 Base-Backbone interact. energy: -0.212 local terms energy: -54.236375 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -9.442 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -95.003009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.003009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.003009 (E_RNA) where: Base-Base interactions energy: -33.824 where: short stacking energy: -30.153 Base-Backbone interact. energy: -0.171 local terms energy: -61.008703 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -3.655 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: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -259.971048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.971048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.971048 (E_RNA) where: Base-Base interactions energy: -173.745 where: short stacking energy: -75.471 Base-Backbone interact. energy: -0.008 local terms energy: -86.218042 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -257.162253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.162253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.162253 (E_RNA) where: Base-Base interactions energy: -174.980 where: short stacking energy: -68.606 Base-Backbone interact. energy: -0.367 local terms energy: -81.815183 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -223.826919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.826919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.826919 (E_RNA) where: Base-Base interactions energy: -157.984 where: short stacking energy: -54.603 Base-Backbone interact. energy: -0.324 local terms energy: -65.518679 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -9.403 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -202.807448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.807448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.807448 (E_RNA) where: Base-Base interactions energy: -132.090 where: short stacking energy: -57.727 Base-Backbone interact. energy: -0.408 local terms energy: -70.309673 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -16.370 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -138.430478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.430478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.430478 (E_RNA) where: Base-Base interactions energy: -74.040 where: short stacking energy: -38.845 Base-Backbone interact. energy: -0.391 local terms energy: -63.999575 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -99.611081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.611081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.611081 (E_RNA) where: Base-Base interactions energy: -41.879 where: short stacking energy: -18.281 Base-Backbone interact. energy: -0.387 local terms energy: -57.346015 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -11.285 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -121.224165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.224165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.224165 (E_RNA) where: Base-Base interactions energy: -59.644 where: short stacking energy: -37.132 Base-Backbone interact. energy: -0.425 local terms energy: -61.154624 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -6.878 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: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -91.624192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.624192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.624192 (E_RNA) where: Base-Base interactions energy: -38.249 where: short stacking energy: -34.611 Base-Backbone interact. energy: -0.430 local terms energy: -52.945030 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -83.509458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.509458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.509458 (E_RNA) where: Base-Base interactions energy: -27.080 where: short stacking energy: -20.044 Base-Backbone interact. energy: 2.727 local terms energy: -59.156540 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -3.937 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: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -83.878761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.878761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.878761 (E_RNA) where: Base-Base interactions energy: -34.893 where: short stacking energy: -25.489 Base-Backbone interact. energy: 1.071 local terms energy: -50.057393 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -11.094 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -4.841 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -258.410813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.410813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.410813 (E_RNA) where: Base-Base interactions energy: -183.507 where: short stacking energy: -61.213 Base-Backbone interact. energy: -0.030 local terms energy: -74.873917 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -20.838 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: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -258.083647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.083647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.083647 (E_RNA) where: Base-Base interactions energy: -175.193 where: short stacking energy: -73.983 Base-Backbone interact. energy: -0.010 local terms energy: -82.880869 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -8.026 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -222.935697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.935697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.935697 (E_RNA) where: Base-Base interactions energy: -147.367 where: short stacking energy: -50.464 Base-Backbone interact. energy: -0.861 local terms energy: -74.707292 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -15.810 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -194.151625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.151625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.151625 (E_RNA) where: Base-Base interactions energy: -121.940 where: short stacking energy: -56.275 Base-Backbone interact. energy: -0.595 local terms energy: -71.616220 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -113.211280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.211280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.211280 (E_RNA) where: Base-Base interactions energy: -34.995 where: short stacking energy: -34.933 Base-Backbone interact. energy: -1.351 local terms energy: -76.865232 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -6.768 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: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -98.302349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.302349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.302349 (E_RNA) where: Base-Base interactions energy: -39.752 where: short stacking energy: -39.830 Base-Backbone interact. energy: 1.423 local terms energy: -59.973566 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -93.112189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.112189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.112189 (E_RNA) where: Base-Base interactions energy: -41.631 where: short stacking energy: -28.017 Base-Backbone interact. energy: -0.106 local terms energy: -51.375648 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: -3.814 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: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -99.973100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.973100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.973100 (E_RNA) where: Base-Base interactions energy: -48.576 where: short stacking energy: -30.433 Base-Backbone interact. energy: -0.488 local terms energy: -50.908668 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -1.385 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -91.990808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.990808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.990808 (E_RNA) where: Base-Base interactions energy: -41.368 where: short stacking energy: -28.970 Base-Backbone interact. energy: -0.427 local terms energy: -50.195804 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -4.623 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: 0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -81.089400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.089400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.089400 (E_RNA) where: Base-Base interactions energy: -24.110 where: short stacking energy: -24.110 Base-Backbone interact. energy: -0.184 local terms energy: -56.795729 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -259.276379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.276379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.276379 (E_RNA) where: Base-Base interactions energy: -190.590 where: short stacking energy: -63.762 Base-Backbone interact. energy: -1.090 local terms energy: -67.595474 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -21.442 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -260.811994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.811994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.811994 (E_RNA) where: Base-Base interactions energy: -174.118 where: short stacking energy: -73.811 Base-Backbone interact. energy: -0.092 local terms energy: -86.601979 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -27.254 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: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -221.806701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.806701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.806701 (E_RNA) where: Base-Base interactions energy: -147.064 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.179 local terms energy: -74.563966 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -16.312 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -197.649682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.649682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.649682 (E_RNA) where: Base-Base interactions energy: -129.286 where: short stacking energy: -55.291 Base-Backbone interact. energy: -0.529 local terms energy: -67.834466 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -103.890126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.890126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.890126 (E_RNA) where: Base-Base interactions energy: -39.881 where: short stacking energy: -39.881 Base-Backbone interact. energy: -0.044 local terms energy: -63.965544 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -109.198108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.198108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.198108 (E_RNA) where: Base-Base interactions energy: -44.900 where: short stacking energy: -29.242 Base-Backbone interact. energy: -1.900 local terms energy: -62.398531 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -5.371 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: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -108.741940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.741940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.741940 (E_RNA) where: Base-Base interactions energy: -51.926 where: short stacking energy: -21.737 Base-Backbone interact. energy: -0.396 local terms energy: -56.419901 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -93.777402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.777402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.777402 (E_RNA) where: Base-Base interactions energy: -47.282 where: short stacking energy: -27.901 Base-Backbone interact. energy: -1.277 local terms energy: -45.218318 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -5.653 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: 2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -95.283840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.283840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.283840 (E_RNA) where: Base-Base interactions energy: -36.145 where: short stacking energy: -24.389 Base-Backbone interact. energy: -0.254 local terms energy: -58.885287 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -97.888228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.888228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.888228 (E_RNA) where: Base-Base interactions energy: -36.127 where: short stacking energy: -25.674 Base-Backbone interact. energy: 0.318 local terms energy: -62.080034 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -7.150 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -262.859277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.859277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.859277 (E_RNA) where: Base-Base interactions energy: -176.982 where: short stacking energy: -77.042 Base-Backbone interact. energy: -0.168 local terms energy: -85.709607 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -10.117 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: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -256.893717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.893717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.893717 (E_RNA) where: Base-Base interactions energy: -186.922 where: short stacking energy: -62.294 Base-Backbone interact. energy: -1.315 local terms energy: -68.657577 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -203.169999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.169999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.169999 (E_RNA) where: Base-Base interactions energy: -117.089 where: short stacking energy: -58.005 Base-Backbone interact. energy: 0.399 local terms energy: -86.479721 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -23.091 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: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -220.738889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.738889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.738889 (E_RNA) where: Base-Base interactions energy: -137.066 where: short stacking energy: -58.542 Base-Backbone interact. energy: -0.239 local terms energy: -83.434409 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -13.491 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -109.813238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.813238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.813238 (E_RNA) where: Base-Base interactions energy: -44.175 where: short stacking energy: -33.986 Base-Backbone interact. energy: -0.167 local terms energy: -65.470717 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -13.203 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -109.251147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.251147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.251147 (E_RNA) where: Base-Base interactions energy: -37.868 where: short stacking energy: -35.315 Base-Backbone interact. energy: -0.926 local terms energy: -70.457089 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -8.514 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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -89.846868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.846868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.846868 (E_RNA) where: Base-Base interactions energy: -25.480 where: short stacking energy: -25.480 Base-Backbone interact. energy: -0.066 local terms energy: -64.300737 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -93.617805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.617805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.617805 (E_RNA) where: Base-Base interactions energy: -33.415 where: short stacking energy: -23.571 Base-Backbone interact. energy: -0.720 local terms energy: -59.482886 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -105.963680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.963680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.963680 (E_RNA) where: Base-Base interactions energy: -41.381 where: short stacking energy: -30.742 Base-Backbone interact. energy: -0.765 local terms energy: -63.817214 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -86.255299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.255299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.255299 (E_RNA) where: Base-Base interactions energy: -29.606 where: short stacking energy: -20.868 Base-Backbone interact. energy: -0.764 local terms energy: -55.885562 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: 4.137 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: 409 Temperature: 0.900000 Total energy: -266.920058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.920058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.920058 (E_RNA) where: Base-Base interactions energy: -178.945 where: short stacking energy: -76.111 Base-Backbone interact. energy: -0.204 local terms energy: -87.771625 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -14.693 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: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -255.909877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.909877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.909877 (E_RNA) where: Base-Base interactions energy: -183.073 where: short stacking energy: -69.845 Base-Backbone interact. energy: -0.693 local terms energy: -72.143591 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -21.688 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -201.655887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.655887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.655887 (E_RNA) where: Base-Base interactions energy: -124.044 where: short stacking energy: -72.030 Base-Backbone interact. energy: -0.010 local terms energy: -77.601883 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -217.584076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.584076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.584076 (E_RNA) where: Base-Base interactions energy: -142.282 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.938 local terms energy: -74.363447 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -10.192 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: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -110.819525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.819525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.819525 (E_RNA) where: Base-Base interactions energy: -50.431 where: short stacking energy: -37.574 Base-Backbone interact. energy: -0.444 local terms energy: -59.945072 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -114.242057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.242057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.242057 (E_RNA) where: Base-Base interactions energy: -63.816 where: short stacking energy: -30.290 Base-Backbone interact. energy: -0.101 local terms energy: -50.325862 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -95.340927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.340927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.340927 (E_RNA) where: Base-Base interactions energy: -46.130 where: short stacking energy: -32.518 Base-Backbone interact. energy: -0.100 local terms energy: -49.111653 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: 0.663 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -101.258816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.258816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.258816 (E_RNA) where: Base-Base interactions energy: -43.567 where: short stacking energy: -43.567 Base-Backbone interact. energy: -0.066 local terms energy: -57.626091 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -10.169 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -89.153841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.153841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.153841 (E_RNA) where: Base-Base interactions energy: -34.742 where: short stacking energy: -27.981 Base-Backbone interact. energy: -0.484 local terms energy: -53.928128 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -2.418 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -89.564402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.564402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.564402 (E_RNA) where: Base-Base interactions energy: -27.972 where: short stacking energy: -27.752 Base-Backbone interact. energy: -0.308 local terms energy: -61.284314 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -9.288 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: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -266.002807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.002807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.002807 (E_RNA) where: Base-Base interactions energy: -183.357 where: short stacking energy: -63.876 Base-Backbone interact. energy: -0.230 local terms energy: -82.415974 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -260.973362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.973362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.973362 (E_RNA) where: Base-Base interactions energy: -173.734 where: short stacking energy: -77.564 Base-Backbone interact. energy: -0.001 local terms energy: -87.238547 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -231.430420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.430420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.430420 (E_RNA) where: Base-Base interactions energy: -154.551 where: short stacking energy: -57.601 Base-Backbone interact. energy: -0.267 local terms energy: -76.612430 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -187.650891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.650891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.650891 (E_RNA) where: Base-Base interactions energy: -114.634 where: short stacking energy: -59.458 Base-Backbone interact. energy: -0.043 local terms energy: -72.973908 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -15.087 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: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -112.158084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.158084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.158084 (E_RNA) where: Base-Base interactions energy: -57.201 where: short stacking energy: -37.613 Base-Backbone interact. energy: 0.388 local terms energy: -55.345282 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -1.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -109.949321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.949321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.949321 (E_RNA) where: Base-Base interactions energy: -43.391 where: short stacking energy: -43.391 Base-Backbone interact. energy: -0.017 local terms energy: -66.540913 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -13.299 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -99.579516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.579516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.579516 (E_RNA) where: Base-Base interactions energy: -40.040 where: short stacking energy: -40.040 Base-Backbone interact. energy: -0.188 local terms energy: -59.352508 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -103.140443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.140443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.140443 (E_RNA) where: Base-Base interactions energy: -43.875 where: short stacking energy: -35.381 Base-Backbone interact. energy: -1.400 local terms energy: -57.864782 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -4.523 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -91.715186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.715186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.715186 (E_RNA) where: Base-Base interactions energy: -34.227 where: short stacking energy: -28.121 Base-Backbone interact. energy: -0.207 local terms energy: -57.281751 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -87.610362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.610362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.610362 (E_RNA) where: Base-Base interactions energy: -29.243 where: short stacking energy: -29.213 Base-Backbone interact. energy: -0.257 local terms energy: -58.110200 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -262.704976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.704976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.704976 (E_RNA) where: Base-Base interactions energy: -180.525 where: short stacking energy: -62.472 Base-Backbone interact. energy: -1.626 local terms energy: -80.554580 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -8.382 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: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -253.719040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.719040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.719040 (E_RNA) where: Base-Base interactions energy: -173.819 where: short stacking energy: -68.483 Base-Backbone interact. energy: -0.008 local terms energy: -79.891912 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -223.723001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.723001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.723001 (E_RNA) where: Base-Base interactions energy: -150.681 where: short stacking energy: -59.521 Base-Backbone interact. energy: -0.224 local terms energy: -72.818950 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -13.566 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: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -198.026398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.026398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.026398 (E_RNA) where: Base-Base interactions energy: -117.413 where: short stacking energy: -67.908 Base-Backbone interact. energy: -0.478 local terms energy: -80.135321 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -18.399 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -115.462547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.462547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.462547 (E_RNA) where: Base-Base interactions energy: -41.982 where: short stacking energy: -41.633 Base-Backbone interact. energy: -0.149 local terms energy: -73.330856 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -120.196759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.196759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.196759 (E_RNA) where: Base-Base interactions energy: -45.733 where: short stacking energy: -41.587 Base-Backbone interact. energy: -0.004 local terms energy: -74.459711 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -12.361 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: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -97.756638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.756638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.756638 (E_RNA) where: Base-Base interactions energy: -40.868 where: short stacking energy: -27.265 Base-Backbone interact. energy: -1.594 local terms energy: -55.294660 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -103.064892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.064892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.064892 (E_RNA) where: Base-Base interactions energy: -42.356 where: short stacking energy: -40.897 Base-Backbone interact. energy: 0.132 local terms energy: -60.841421 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -7.590 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -86.842794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.842794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.842794 (E_RNA) where: Base-Base interactions energy: -30.956 where: short stacking energy: -29.804 Base-Backbone interact. energy: -1.092 local terms energy: -54.794842 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -83.346052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.346052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.346052 (E_RNA) where: Base-Base interactions energy: -25.617 where: short stacking energy: -3.083 Base-Backbone interact. energy: -0.304 local terms energy: -57.424264 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -9.250 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: 0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -263.321138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.321138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.321138 (E_RNA) where: Base-Base interactions energy: -181.191 where: short stacking energy: -78.451 Base-Backbone interact. energy: -0.003 local terms energy: -82.127167 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -256.771011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.771011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.771011 (E_RNA) where: Base-Base interactions energy: -183.915 where: short stacking energy: -64.650 Base-Backbone interact. energy: -0.690 local terms energy: -72.166184 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -19.931 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: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -230.149159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.149159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.149159 (E_RNA) where: Base-Base interactions energy: -150.455 where: short stacking energy: -58.580 Base-Backbone interact. energy: -1.346 local terms energy: -78.348215 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -14.108 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: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -183.499308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.499308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.499308 (E_RNA) where: Base-Base interactions energy: -112.421 where: short stacking energy: -48.158 Base-Backbone interact. energy: 0.317 local terms energy: -71.395267 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -12.666 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: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -121.043946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.043946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.043946 (E_RNA) where: Base-Base interactions energy: -55.394 where: short stacking energy: -40.038 Base-Backbone interact. energy: -0.100 local terms energy: -65.549428 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -106.021811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.021811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.021811 (E_RNA) where: Base-Base interactions energy: -40.658 where: short stacking energy: -35.479 Base-Backbone interact. energy: -0.780 local terms energy: -64.583608 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -104.249039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.249039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.249039 (E_RNA) where: Base-Base interactions energy: -45.287 where: short stacking energy: -43.554 Base-Backbone interact. energy: 1.582 local terms energy: -60.544063 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -88.466679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.466679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.466679 (E_RNA) where: Base-Base interactions energy: -34.742 where: short stacking energy: -28.303 Base-Backbone interact. energy: -0.487 local terms energy: -53.236994 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -94.472452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.472452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.472452 (E_RNA) where: Base-Base interactions energy: -44.389 where: short stacking energy: -25.782 Base-Backbone interact. energy: -0.845 local terms energy: -49.238431 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -84.195818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.195818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.195818 (E_RNA) where: Base-Base interactions energy: -32.572 where: short stacking energy: -31.684 Base-Backbone interact. energy: -0.164 local terms energy: -51.460247 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: 1.218 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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -269.211598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.211598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.211598 (E_RNA) where: Base-Base interactions energy: -179.238 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.420 local terms energy: -89.553715 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -264.120125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.120125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.120125 (E_RNA) where: Base-Base interactions energy: -179.083 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.129 local terms energy: -84.908065 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -10.679 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -231.580813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.580813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.580813 (E_RNA) where: Base-Base interactions energy: -159.281 where: short stacking energy: -68.077 Base-Backbone interact. energy: 0.072 local terms energy: -72.371395 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -186.638520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.638520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.638520 (E_RNA) where: Base-Base interactions energy: -104.391 where: short stacking energy: -57.835 Base-Backbone interact. energy: -0.558 local terms energy: -81.689676 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -14.871 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: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -110.139349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.139349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.139349 (E_RNA) where: Base-Base interactions energy: -59.360 where: short stacking energy: -30.265 Base-Backbone interact. energy: 2.414 local terms energy: -53.193187 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -8.929 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -109.970254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.970254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.970254 (E_RNA) where: Base-Base interactions energy: -43.970 where: short stacking energy: -27.623 Base-Backbone interact. energy: -0.381 local terms energy: -65.619186 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -8.144 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -95.732997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.732997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.732997 (E_RNA) where: Base-Base interactions energy: -40.209 where: short stacking energy: -19.659 Base-Backbone interact. energy: -0.298 local terms energy: -55.226175 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -1.112 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: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -86.207763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.207763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.207763 (E_RNA) where: Base-Base interactions energy: -26.142 where: short stacking energy: -22.439 Base-Backbone interact. energy: 0.510 local terms energy: -60.575475 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -93.855637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.855637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.855637 (E_RNA) where: Base-Base interactions energy: -32.985 where: short stacking energy: -29.775 Base-Backbone interact. energy: -0.348 local terms energy: -60.523114 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -85.361299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.361299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.361299 (E_RNA) where: Base-Base interactions energy: -28.290 where: short stacking energy: -20.449 Base-Backbone interact. energy: -0.090 local terms energy: -56.981197 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -263.163568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.163568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.163568 (E_RNA) where: Base-Base interactions energy: -175.343 where: short stacking energy: -64.230 Base-Backbone interact. energy: -0.391 local terms energy: -87.430127 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -19.439 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: 414 Temperature: 0.950000 Total energy: -259.378352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.378352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.378352 (E_RNA) where: Base-Base interactions energy: -178.978 where: short stacking energy: -77.691 Base-Backbone interact. energy: -0.158 local terms energy: -80.242104 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -226.217199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.217199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.217199 (E_RNA) where: Base-Base interactions energy: -147.179 where: short stacking energy: -60.907 Base-Backbone interact. energy: -0.265 local terms energy: -78.773484 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -187.828029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.828029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.828029 (E_RNA) where: Base-Base interactions energy: -109.321 where: short stacking energy: -56.355 Base-Backbone interact. energy: -0.413 local terms energy: -78.094077 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -18.376 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -111.236145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.236145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.236145 (E_RNA) where: Base-Base interactions energy: -51.931 where: short stacking energy: -25.296 Base-Backbone interact. energy: -0.300 local terms energy: -59.004998 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -100.893058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.893058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.893058 (E_RNA) where: Base-Base interactions energy: -38.267 where: short stacking energy: -31.076 Base-Backbone interact. energy: -0.441 local terms energy: -62.184789 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -3.930 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: 414 Temperature: 1.200000 Total energy: -112.938326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.938326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.938326 (E_RNA) where: Base-Base interactions energy: -45.002 where: short stacking energy: -35.843 Base-Backbone interact. energy: 0.691 local terms energy: -68.627382 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -108.614732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.614732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.614732 (E_RNA) where: Base-Base interactions energy: -45.665 where: short stacking energy: -33.631 Base-Backbone interact. energy: 0.012 local terms energy: -62.962311 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -86.246357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.246357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.246357 (E_RNA) where: Base-Base interactions energy: -20.834 where: short stacking energy: -20.164 Base-Backbone interact. energy: -0.798 local terms energy: -64.614944 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -81.072553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.072553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.072553 (E_RNA) where: Base-Base interactions energy: -35.040 where: short stacking energy: -33.725 Base-Backbone interact. energy: 1.177 local terms energy: -47.209817 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -9.450 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -5.014 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: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -266.623424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.623424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.623424 (E_RNA) where: Base-Base interactions energy: -191.928 where: short stacking energy: -61.715 Base-Backbone interact. energy: -1.030 local terms energy: -73.665644 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -19.670 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -255.707562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.707562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.707562 (E_RNA) where: Base-Base interactions energy: -171.423 where: short stacking energy: -77.641 Base-Backbone interact. energy: 0.749 local terms energy: -85.033656 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -11.568 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: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -232.028632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.028632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.028632 (E_RNA) where: Base-Base interactions energy: -159.448 where: short stacking energy: -67.014 Base-Backbone interact. energy: 0.178 local terms energy: -72.758229 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -202.027215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.027215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.027215 (E_RNA) where: Base-Base interactions energy: -125.411 where: short stacking energy: -57.425 Base-Backbone interact. energy: -0.092 local terms energy: -76.523507 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -16.899 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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -124.185516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.185516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.185516 (E_RNA) where: Base-Base interactions energy: -63.701 where: short stacking energy: -56.309 Base-Backbone interact. energy: -0.176 local terms energy: -60.308580 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -8.745 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -6.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -101.789507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.789507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.789507 (E_RNA) where: Base-Base interactions energy: -43.811 where: short stacking energy: -33.521 Base-Backbone interact. energy: -0.324 local terms energy: -57.653968 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -98.533063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.533063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.533063 (E_RNA) where: Base-Base interactions energy: -39.670 where: short stacking energy: -35.561 Base-Backbone interact. energy: -0.229 local terms energy: -58.634572 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -3.158 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: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -94.890479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.890479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.890479 (E_RNA) where: Base-Base interactions energy: -39.628 where: short stacking energy: -22.781 Base-Backbone interact. energy: -0.215 local terms energy: -55.046916 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -1.430 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -86.677978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.677978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.677978 (E_RNA) where: Base-Base interactions energy: -33.758 where: short stacking energy: -33.758 Base-Backbone interact. energy: 0.355 local terms energy: -53.274721 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -86.647513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.647513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.647513 (E_RNA) where: Base-Base interactions energy: -35.308 where: short stacking energy: -27.145 Base-Backbone interact. energy: 0.715 local terms energy: -52.053868 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -8.736 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -1.843 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -261.429870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.429870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.429870 (E_RNA) where: Base-Base interactions energy: -183.504 where: short stacking energy: -58.949 Base-Backbone interact. energy: -1.559 local terms energy: -76.366452 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -16.669 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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -256.750204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.750204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.750204 (E_RNA) where: Base-Base interactions energy: -172.783 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.575 local terms energy: -83.392446 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -213.403862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.403862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.403862 (E_RNA) where: Base-Base interactions energy: -133.139 where: short stacking energy: -57.714 Base-Backbone interact. energy: -1.170 local terms energy: -79.094524 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -217.612211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.612211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.612211 (E_RNA) where: Base-Base interactions energy: -135.269 where: short stacking energy: -50.979 Base-Backbone interact. energy: -0.324 local terms energy: -82.018969 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -14.623 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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -122.803809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.803809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.803809 (E_RNA) where: Base-Base interactions energy: -61.360 where: short stacking energy: -38.487 Base-Backbone interact. energy: -0.990 local terms energy: -60.454213 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -7.828 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: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -99.804528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.804528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.804528 (E_RNA) where: Base-Base interactions energy: -36.871 where: short stacking energy: -36.871 Base-Backbone interact. energy: -0.236 local terms energy: -62.696728 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -9.782 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: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -105.704193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.704193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.704193 (E_RNA) where: Base-Base interactions energy: -43.556 where: short stacking energy: -39.377 Base-Backbone interact. energy: -0.238 local terms energy: -61.910571 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -94.347916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.347916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.347916 (E_RNA) where: Base-Base interactions energy: -36.903 where: short stacking energy: -32.796 Base-Backbone interact. energy: -0.089 local terms energy: -57.355821 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -2.814 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -86.600679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.600679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.600679 (E_RNA) where: Base-Base interactions energy: -24.473 where: short stacking energy: -24.473 Base-Backbone interact. energy: -0.088 local terms energy: -62.040276 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -4.063 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: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -83.212170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.212170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.212170 (E_RNA) where: Base-Base interactions energy: -30.750 where: short stacking energy: -22.797 Base-Backbone interact. energy: -0.255 local terms energy: -52.207509 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -10.764 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -1.289 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: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -264.866986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.866986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.866986 (E_RNA) where: Base-Base interactions energy: -188.017 where: short stacking energy: -64.118 Base-Backbone interact. energy: -0.419 local terms energy: -76.431524 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -18.866 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: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -266.144326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.144326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.144326 (E_RNA) where: Base-Base interactions energy: -179.556 where: short stacking energy: -79.439 Base-Backbone interact. energy: -0.065 local terms energy: -86.523768 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -211.631554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.631554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.631554 (E_RNA) where: Base-Base interactions energy: -140.343 where: short stacking energy: -67.156 Base-Backbone interact. energy: -1.949 local terms energy: -69.339802 where: bonds (distance) C4'-P energy: -8.050 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -18.576 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: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -211.537781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.537781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.537781 (E_RNA) where: Base-Base interactions energy: -129.572 where: short stacking energy: -52.551 Base-Backbone interact. energy: -0.713 local terms energy: -81.252228 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -18.376 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -102.489951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.489951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.489951 (E_RNA) where: Base-Base interactions energy: -39.814 where: short stacking energy: -39.814 Base-Backbone interact. energy: -0.225 local terms energy: -62.450688 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -5.407 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: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -119.341304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.341304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.341304 (E_RNA) where: Base-Base interactions energy: -57.877 where: short stacking energy: -33.028 Base-Backbone interact. energy: -0.354 local terms energy: -61.110863 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -96.726631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.726631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.726631 (E_RNA) where: Base-Base interactions energy: -41.957 where: short stacking energy: -41.071 Base-Backbone interact. energy: -0.084 local terms energy: -54.684984 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -10.464 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -95.699114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.699114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.699114 (E_RNA) where: Base-Base interactions energy: -33.200 where: short stacking energy: -30.318 Base-Backbone interact. energy: 0.638 local terms energy: -63.137314 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -2.308 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -84.509585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.509585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.509585 (E_RNA) where: Base-Base interactions energy: -22.860 where: short stacking energy: -22.846 Base-Backbone interact. energy: -0.279 local terms energy: -61.370148 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -72.989059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.989059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.989059 (E_RNA) where: Base-Base interactions energy: -23.444 where: short stacking energy: -21.568 Base-Backbone interact. energy: 0.460 local terms energy: -50.005265 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -267.069850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.069850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.069850 (E_RNA) where: Base-Base interactions energy: -180.983 where: short stacking energy: -73.716 Base-Backbone interact. energy: 0.355 local terms energy: -86.441720 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -261.486186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.486186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.486186 (E_RNA) where: Base-Base interactions energy: -183.329 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.179 local terms energy: -77.977689 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -5.832 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -233.193925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.193925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.193925 (E_RNA) where: Base-Base interactions energy: -145.717 where: short stacking energy: -59.165 Base-Backbone interact. energy: -0.607 local terms energy: -86.870731 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -11.286 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: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -203.602512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.602512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.602512 (E_RNA) where: Base-Base interactions energy: -124.963 where: short stacking energy: -58.152 Base-Backbone interact. energy: -0.450 local terms energy: -78.189529 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -17.031 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: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -99.421687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.421687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.421687 (E_RNA) where: Base-Base interactions energy: -34.231 where: short stacking energy: -34.231 Base-Backbone interact. energy: -0.178 local terms energy: -65.013155 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -7.908 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: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -102.024430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.024430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.024430 (E_RNA) where: Base-Base interactions energy: -43.097 where: short stacking energy: -37.377 Base-Backbone interact. energy: -0.153 local terms energy: -58.774117 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: 1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -138.955558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.955558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.955558 (E_RNA) where: Base-Base interactions energy: -72.415 where: short stacking energy: -36.498 Base-Backbone interact. energy: 0.391 local terms energy: -66.931594 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -6.775 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: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -105.233572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.233572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.233572 (E_RNA) where: Base-Base interactions energy: -51.959 where: short stacking energy: -45.473 Base-Backbone interact. energy: -0.118 local terms energy: -53.156394 where: bonds (distance) C4'-P energy: -9.786 bonds (distance) P-C4' energy: -10.565 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -106.622868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.622868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.622868 (E_RNA) where: Base-Base interactions energy: -43.495 where: short stacking energy: -43.485 Base-Backbone interact. energy: 0.206 local terms energy: -63.333890 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -79.987319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.987319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.987319 (E_RNA) where: Base-Base interactions energy: -26.803 where: short stacking energy: -16.031 Base-Backbone interact. energy: -0.268 local terms energy: -52.916457 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -10.539 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: 5.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -262.835502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.835502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.835502 (E_RNA) where: Base-Base interactions energy: -174.574 where: short stacking energy: -67.958 Base-Backbone interact. energy: -0.089 local terms energy: -88.172268 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -264.630193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.630193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.630193 (E_RNA) where: Base-Base interactions energy: -186.556 where: short stacking energy: -69.007 Base-Backbone interact. energy: -0.548 local terms energy: -77.526426 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -18.123 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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -218.146151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.146151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.146151 (E_RNA) where: Base-Base interactions energy: -144.212 where: short stacking energy: -56.638 Base-Backbone interact. energy: -0.487 local terms energy: -73.447068 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -10.897 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: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -209.770286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.770286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.770286 (E_RNA) where: Base-Base interactions energy: -136.067 where: short stacking energy: -58.110 Base-Backbone interact. energy: -0.364 local terms energy: -73.339343 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -111.126691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.126691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.126691 (E_RNA) where: Base-Base interactions energy: -48.375 where: short stacking energy: -35.995 Base-Backbone interact. energy: -0.485 local terms energy: -62.266280 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -144.117780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.117780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.117780 (E_RNA) where: Base-Base interactions energy: -81.832 where: short stacking energy: -44.982 Base-Backbone interact. energy: -0.179 local terms energy: -62.106980 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -12.658 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: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -92.215391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.215391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.215391 (E_RNA) where: Base-Base interactions energy: -34.054 where: short stacking energy: -30.309 Base-Backbone interact. energy: -0.288 local terms energy: -57.873382 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: 0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -94.261352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.261352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.261352 (E_RNA) where: Base-Base interactions energy: -30.087 where: short stacking energy: -25.779 Base-Backbone interact. energy: -0.100 local terms energy: -64.074833 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -91.789335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.789335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.789335 (E_RNA) where: Base-Base interactions energy: -36.662 where: short stacking energy: -25.760 Base-Backbone interact. energy: -0.209 local terms energy: -54.917639 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -8.952 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: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -88.291243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.291243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.291243 (E_RNA) where: Base-Base interactions energy: -32.876 where: short stacking energy: -32.727 Base-Backbone interact. energy: -0.575 local terms energy: -54.839725 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -265.845848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.845848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.845848 (E_RNA) where: Base-Base interactions energy: -188.071 where: short stacking energy: -71.091 Base-Backbone interact. energy: -0.403 local terms energy: -77.372260 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -18.410 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -252.131340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.131340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.131340 (E_RNA) where: Base-Base interactions energy: -165.625 where: short stacking energy: -63.802 Base-Backbone interact. energy: -0.268 local terms energy: -86.238039 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -25.787 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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -222.414057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.414057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.414057 (E_RNA) where: Base-Base interactions energy: -144.444 where: short stacking energy: -72.696 Base-Backbone interact. energy: -1.365 local terms energy: -76.605224 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -8.217 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -221.442455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.442455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.442455 (E_RNA) where: Base-Base interactions energy: -144.797 where: short stacking energy: -53.061 Base-Backbone interact. energy: -0.566 local terms energy: -76.079392 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -11.909 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -143.412904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.412904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.412904 (E_RNA) where: Base-Base interactions energy: -77.894 where: short stacking energy: -47.345 Base-Backbone interact. energy: -0.359 local terms energy: -65.160263 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -104.170770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.170770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.170770 (E_RNA) where: Base-Base interactions energy: -33.948 where: short stacking energy: -33.948 Base-Backbone interact. energy: -0.011 local terms energy: -70.211554 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -9.465 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -105.219845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.219845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.219845 (E_RNA) where: Base-Base interactions energy: -35.872 where: short stacking energy: -32.749 Base-Backbone interact. energy: -0.289 local terms energy: -69.058738 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -97.260635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.260635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.260635 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -30.850 Base-Backbone interact. energy: -0.087 local terms energy: -52.646332 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -82.692970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.692970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.692970 (E_RNA) where: Base-Base interactions energy: -30.511 where: short stacking energy: -30.511 Base-Backbone interact. energy: 1.756 local terms energy: -53.937252 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -82.055690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.055690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.055690 (E_RNA) where: Base-Base interactions energy: -36.667 where: short stacking energy: -37.167 Base-Backbone interact. energy: -0.421 local terms energy: -44.967766 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: 2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -261.808882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.808882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.808882 (E_RNA) where: Base-Base interactions energy: -189.362 where: short stacking energy: -69.537 Base-Backbone interact. energy: -0.094 local terms energy: -72.352968 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -256.427645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.427645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.427645 (E_RNA) where: Base-Base interactions energy: -166.972 where: short stacking energy: -69.453 Base-Backbone interact. energy: -0.099 local terms energy: -89.356222 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -26.310 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: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -229.088995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.088995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.088995 (E_RNA) where: Base-Base interactions energy: -147.498 where: short stacking energy: -63.428 Base-Backbone interact. energy: -0.583 local terms energy: -81.008478 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -223.956449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.956449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.956449 (E_RNA) where: Base-Base interactions energy: -142.215 where: short stacking energy: -52.693 Base-Backbone interact. energy: -0.516 local terms energy: -81.225243 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -127.752574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.752574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.752574 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -36.363 Base-Backbone interact. energy: -0.008 local terms energy: -60.208670 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -104.990291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.990291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.990291 (E_RNA) where: Base-Base interactions energy: -54.094 where: short stacking energy: -26.137 Base-Backbone interact. energy: 2.082 local terms energy: -52.978170 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: 1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -99.147076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.147076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.147076 (E_RNA) where: Base-Base interactions energy: -37.490 where: short stacking energy: -29.787 Base-Backbone interact. energy: -0.055 local terms energy: -61.602453 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -8.840 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -9.057 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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -116.980403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.980403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.980403 (E_RNA) where: Base-Base interactions energy: -59.701 where: short stacking energy: -35.042 Base-Backbone interact. energy: -0.206 local terms energy: -57.072748 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -89.480462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.480462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.480462 (E_RNA) where: Base-Base interactions energy: -26.468 where: short stacking energy: -25.999 Base-Backbone interact. energy: -0.143 local terms energy: -62.869641 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -88.870845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.870845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.870845 (E_RNA) where: Base-Base interactions energy: -44.818 where: short stacking energy: -37.158 Base-Backbone interact. energy: -0.088 local terms energy: -43.964229 where: bonds (distance) C4'-P energy: -6.095 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -3.378 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -265.231243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.231243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.231243 (E_RNA) where: Base-Base interactions energy: -175.007 where: short stacking energy: -78.359 Base-Backbone interact. energy: -0.005 local terms energy: -90.219295 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -253.377829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.377829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.377829 (E_RNA) where: Base-Base interactions energy: -180.113 where: short stacking energy: -61.371 Base-Backbone interact. energy: -0.525 local terms energy: -72.739529 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -10.009 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -219.167832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.167832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.167832 (E_RNA) where: Base-Base interactions energy: -135.199 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.701 local terms energy: -83.267345 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -219.681317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.681317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.681317 (E_RNA) where: Base-Base interactions energy: -148.199 where: short stacking energy: -58.175 Base-Backbone interact. energy: -0.583 local terms energy: -70.898783 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -11.061 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -14.699 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: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -119.779518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.779518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.779518 (E_RNA) where: Base-Base interactions energy: -53.308 where: short stacking energy: -43.337 Base-Backbone interact. energy: -0.136 local terms energy: -66.335896 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -12.399 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: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -135.662307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.662307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.662307 (E_RNA) where: Base-Base interactions energy: -72.859 where: short stacking energy: -44.655 Base-Backbone interact. energy: -0.124 local terms energy: -62.679476 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -10.131 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: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -92.737188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.737188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.737188 (E_RNA) where: Base-Base interactions energy: -33.761 where: short stacking energy: -33.761 Base-Backbone interact. energy: 0.646 local terms energy: -59.622614 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -94.187728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.187728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.187728 (E_RNA) where: Base-Base interactions energy: -32.037 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.281 local terms energy: -61.869599 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -6.570 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -84.234041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.234041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.234041 (E_RNA) where: Base-Base interactions energy: -34.043 where: short stacking energy: -24.225 Base-Backbone interact. energy: -0.209 local terms energy: -49.981423 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: 4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -84.877209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.877209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.877209 (E_RNA) where: Base-Base interactions energy: -30.107 where: short stacking energy: -21.163 Base-Backbone interact. energy: -0.161 local terms energy: -54.608847 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -262.511156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.511156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.511156 (E_RNA) where: Base-Base interactions energy: -175.173 where: short stacking energy: -77.255 Base-Backbone interact. energy: 1.876 local terms energy: -89.215036 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -265.806636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.806636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.806636 (E_RNA) where: Base-Base interactions energy: -176.847 where: short stacking energy: -63.303 Base-Backbone interact. energy: -0.393 local terms energy: -88.567048 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -224.343296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.343296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.343296 (E_RNA) where: Base-Base interactions energy: -152.844 where: short stacking energy: -63.551 Base-Backbone interact. energy: 2.677 local terms energy: -74.176491 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -10.323 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -210.713116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.713116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.713116 (E_RNA) where: Base-Base interactions energy: -130.231 where: short stacking energy: -55.658 Base-Backbone interact. energy: -1.029 local terms energy: -79.453512 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -110.734413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.734413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.734413 (E_RNA) where: Base-Base interactions energy: -55.541 where: short stacking energy: -48.410 Base-Backbone interact. energy: 0.499 local terms energy: -55.692504 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -93.331524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.331524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.331524 (E_RNA) where: Base-Base interactions energy: -36.493 where: short stacking energy: -19.528 Base-Backbone interact. energy: -0.410 local terms energy: -56.428517 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: 2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -113.433405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.433405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.433405 (E_RNA) where: Base-Base interactions energy: -75.289 where: short stacking energy: -45.297 Base-Backbone interact. energy: 2.009 local terms energy: -40.153397 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -5.274 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -2.878 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: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -89.145361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.145361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.145361 (E_RNA) where: Base-Base interactions energy: -30.342 where: short stacking energy: -24.403 Base-Backbone interact. energy: -1.501 local terms energy: -57.302005 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -91.459737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.459737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.459737 (E_RNA) where: Base-Base interactions energy: -38.800 where: short stacking energy: -37.743 Base-Backbone interact. energy: -0.229 local terms energy: -52.431138 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -84.876763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.876763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.876763 (E_RNA) where: Base-Base interactions energy: -28.014 where: short stacking energy: -27.408 Base-Backbone interact. energy: -0.167 local terms energy: -56.695688 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -262.984409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.984409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.984409 (E_RNA) where: Base-Base interactions energy: -190.783 where: short stacking energy: -70.047 Base-Backbone interact. energy: -1.553 local terms energy: -70.648440 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -7.691 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -262.684670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.684670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.684670 (E_RNA) where: Base-Base interactions energy: -177.964 where: short stacking energy: -73.026 Base-Backbone interact. energy: -0.132 local terms energy: -84.588426 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -27.558 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -217.830118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.830118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.830118 (E_RNA) where: Base-Base interactions energy: -139.707 where: short stacking energy: -56.334 Base-Backbone interact. energy: -0.944 local terms energy: -77.179893 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -215.505732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.505732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.505732 (E_RNA) where: Base-Base interactions energy: -140.960 where: short stacking energy: -64.346 Base-Backbone interact. energy: -2.567 local terms energy: -71.979568 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -15.942 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -107.005191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.005191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.005191 (E_RNA) where: Base-Base interactions energy: -47.768 where: short stacking energy: -20.736 Base-Backbone interact. energy: -0.324 local terms energy: -58.913793 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -93.040842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.040842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.040842 (E_RNA) where: Base-Base interactions energy: -36.105 where: short stacking energy: -32.058 Base-Backbone interact. energy: -0.649 local terms energy: -56.286734 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: 1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -103.151740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.151740 (E_RNA) where: Base-Base interactions energy: -49.398 where: short stacking energy: -29.671 Base-Backbone interact. energy: -0.419 local terms energy: -53.334952 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -7.447 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -91.239955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.239955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.239955 (E_RNA) where: Base-Base interactions energy: -27.339 where: short stacking energy: -27.339 Base-Backbone interact. energy: -0.056 local terms energy: -63.844358 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -93.302472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.302472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.302472 (E_RNA) where: Base-Base interactions energy: -38.769 where: short stacking energy: -37.632 Base-Backbone interact. energy: -0.681 local terms energy: -53.852268 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -4.310 flat angles P-C4'-P energy: -10.307 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: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -86.860304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.860304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.860304 (E_RNA) where: Base-Base interactions energy: -34.175 where: short stacking energy: -30.614 Base-Backbone interact. energy: 0.598 local terms energy: -53.283441 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -4.421 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: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -268.872717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.872717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.872717 (E_RNA) where: Base-Base interactions energy: -190.540 where: short stacking energy: -61.623 Base-Backbone interact. energy: -0.678 local terms energy: -77.655123 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -19.391 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: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -257.156237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.156237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.156237 (E_RNA) where: Base-Base interactions energy: -169.057 where: short stacking energy: -71.373 Base-Backbone interact. energy: -0.123 local terms energy: -87.976750 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -24.168 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -227.877747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.877747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.877747 (E_RNA) where: Base-Base interactions energy: -148.577 where: short stacking energy: -63.621 Base-Backbone interact. energy: -0.702 local terms energy: -78.598419 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -215.636533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.636533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.636533 (E_RNA) where: Base-Base interactions energy: -134.100 where: short stacking energy: -51.533 Base-Backbone interact. energy: -1.112 local terms energy: -80.424710 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -102.508366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.508366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.508366 (E_RNA) where: Base-Base interactions energy: -37.016 where: short stacking energy: -37.016 Base-Backbone interact. energy: -0.022 local terms energy: -65.470761 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -108.259006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.259006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.259006 (E_RNA) where: Base-Base interactions energy: -52.380 where: short stacking energy: -37.137 Base-Backbone interact. energy: -0.044 local terms energy: -55.835241 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -97.996448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.996448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.996448 (E_RNA) where: Base-Base interactions energy: -37.108 where: short stacking energy: -32.279 Base-Backbone interact. energy: -0.214 local terms energy: -60.674537 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -8.314 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -98.759820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.759820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.759820 (E_RNA) where: Base-Base interactions energy: -40.482 where: short stacking energy: -30.308 Base-Backbone interact. energy: 0.512 local terms energy: -58.790044 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -3.425 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: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -81.843621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.843621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.843621 (E_RNA) where: Base-Base interactions energy: -22.567 where: short stacking energy: -22.567 Base-Backbone interact. energy: -0.163 local terms energy: -59.113355 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -2.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -87.255703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.255703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.255703 (E_RNA) where: Base-Base interactions energy: -28.144 where: short stacking energy: -29.044 Base-Backbone interact. energy: -0.107 local terms energy: -59.005155 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -263.964322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.964322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.964322 (E_RNA) where: Base-Base interactions energy: -174.099 where: short stacking energy: -68.779 Base-Backbone interact. energy: -0.002 local terms energy: -89.863077 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -12.521 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: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -247.334291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.334291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.334291 (E_RNA) where: Base-Base interactions energy: -162.609 where: short stacking energy: -70.332 Base-Backbone interact. energy: -0.453 local terms energy: -84.271919 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -22.106 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -219.145026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.145026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.145026 (E_RNA) where: Base-Base interactions energy: -144.644 where: short stacking energy: -54.875 Base-Backbone interact. energy: -0.653 local terms energy: -73.848005 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -12.030 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: 426 Temperature: 1.050000 Total energy: -223.199852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.199852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.199852 (E_RNA) where: Base-Base interactions energy: -143.664 where: short stacking energy: -50.529 Base-Backbone interact. energy: -0.219 local terms energy: -79.316997 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -14.031 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: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -108.189329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.189329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.189329 (E_RNA) where: Base-Base interactions energy: -44.853 where: short stacking energy: -44.853 Base-Backbone interact. energy: -0.187 local terms energy: -63.149358 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -5.627 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: 426 Temperature: 1.150000 Total energy: -98.024853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.024853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.024853 (E_RNA) where: Base-Base interactions energy: -40.480 where: short stacking energy: -23.359 Base-Backbone interact. energy: -0.279 local terms energy: -57.265924 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -6.966 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: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -98.870956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.870956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.870956 (E_RNA) where: Base-Base interactions energy: -42.703 where: short stacking energy: -26.814 Base-Backbone interact. energy: -0.259 local terms energy: -55.909070 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: 3.352 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: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -98.421293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.421293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.421293 (E_RNA) where: Base-Base interactions energy: -39.492 where: short stacking energy: -39.113 Base-Backbone interact. energy: -0.332 local terms energy: -58.597887 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -10.069 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -97.576652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.576652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.576652 (E_RNA) where: Base-Base interactions energy: -32.685 where: short stacking energy: -32.217 Base-Backbone interact. energy: -0.147 local terms energy: -64.745277 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -6.931 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: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -85.726631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.726631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.726631 (E_RNA) where: Base-Base interactions energy: -21.506 where: short stacking energy: -16.021 Base-Backbone interact. energy: -0.103 local terms energy: -64.117099 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -266.536127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.536127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.536127 (E_RNA) where: Base-Base interactions energy: -176.684 where: short stacking energy: -77.121 Base-Backbone interact. energy: -0.060 local terms energy: -89.791761 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -251.626847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.626847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.626847 (E_RNA) where: Base-Base interactions energy: -179.719 where: short stacking energy: -58.445 Base-Backbone interact. energy: -2.186 local terms energy: -69.721625 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -227.581512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.581512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.581512 (E_RNA) where: Base-Base interactions energy: -147.811 where: short stacking energy: -58.239 Base-Backbone interact. energy: -1.053 local terms energy: -78.717186 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -225.963181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.963181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.963181 (E_RNA) where: Base-Base interactions energy: -143.151 where: short stacking energy: -58.980 Base-Backbone interact. energy: -0.771 local terms energy: -82.041031 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -18.669 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: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -111.753256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.753256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.753256 (E_RNA) where: Base-Base interactions energy: -56.210 where: short stacking energy: -39.633 Base-Backbone interact. energy: -0.161 local terms energy: -55.382398 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -3.734 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -117.720042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.720042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.720042 (E_RNA) where: Base-Base interactions energy: -57.894 where: short stacking energy: -52.921 Base-Backbone interact. energy: -0.137 local terms energy: -59.688836 where: bonds (distance) C4'-P energy: -10.126 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -97.296255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.296255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.296255 (E_RNA) where: Base-Base interactions energy: -31.699 where: short stacking energy: -31.121 Base-Backbone interact. energy: 0.881 local terms energy: -66.478059 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -92.876564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.876564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.876564 (E_RNA) where: Base-Base interactions energy: -40.384 where: short stacking energy: -35.584 Base-Backbone interact. energy: -0.156 local terms energy: -52.337339 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -6.703 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: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -81.687583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.687583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.687583 (E_RNA) where: Base-Base interactions energy: -31.110 where: short stacking energy: -29.601 Base-Backbone interact. energy: -0.040 local terms energy: -50.536994 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: -0.448 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: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -86.609378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.609378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.609378 (E_RNA) where: Base-Base interactions energy: -39.366 where: short stacking energy: -25.543 Base-Backbone interact. energy: 0.086 local terms energy: -47.328561 where: bonds (distance) C4'-P energy: -6.957 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -3.073 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: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -266.215642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.215642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.215642 (E_RNA) where: Base-Base interactions energy: -186.681 where: short stacking energy: -74.827 Base-Backbone interact. energy: 0.826 local terms energy: -80.360934 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -254.129182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.129182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.129182 (E_RNA) where: Base-Base interactions energy: -183.257 where: short stacking energy: -55.069 Base-Backbone interact. energy: -1.501 local terms energy: -69.371535 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -19.422 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: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -236.568638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.568638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.568638 (E_RNA) where: Base-Base interactions energy: -158.357 where: short stacking energy: -64.547 Base-Backbone interact. energy: 1.410 local terms energy: -79.621642 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -214.700378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.700378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.700378 (E_RNA) where: Base-Base interactions energy: -141.532 where: short stacking energy: -53.688 Base-Backbone interact. energy: -0.326 local terms energy: -72.842446 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -13.345 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -129.136124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.136124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.136124 (E_RNA) where: Base-Base interactions energy: -64.540 where: short stacking energy: -42.179 Base-Backbone interact. energy: -0.251 local terms energy: -64.344995 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -7.819 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -99.292377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.292377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.292377 (E_RNA) where: Base-Base interactions energy: -47.573 where: short stacking energy: -30.296 Base-Backbone interact. energy: 0.493 local terms energy: -52.212745 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -92.831291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.831291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.831291 (E_RNA) where: Base-Base interactions energy: -33.848 where: short stacking energy: -33.848 Base-Backbone interact. energy: -0.042 local terms energy: -58.941011 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -4.748 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -82.936934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.936934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.936934 (E_RNA) where: Base-Base interactions energy: -32.499 where: short stacking energy: -28.942 Base-Backbone interact. energy: -0.247 local terms energy: -50.191355 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -106.272446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.272446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.272446 (E_RNA) where: Base-Base interactions energy: -41.293 where: short stacking energy: -38.515 Base-Backbone interact. energy: -0.107 local terms energy: -64.872321 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -7.077 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -101.438934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.438934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.438934 (E_RNA) where: Base-Base interactions energy: -52.007 where: short stacking energy: -25.861 Base-Backbone interact. energy: 1.665 local terms energy: -51.096378 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -8.832 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -265.813210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.813210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.813210 (E_RNA) where: Base-Base interactions energy: -183.530 where: short stacking energy: -80.006 Base-Backbone interact. energy: -0.608 local terms energy: -81.675206 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -25.408 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -253.001249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.001249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.001249 (E_RNA) where: Base-Base interactions energy: -173.475 where: short stacking energy: -61.258 Base-Backbone interact. energy: -0.179 local terms energy: -79.347901 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -19.527 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -226.404252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.404252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.404252 (E_RNA) where: Base-Base interactions energy: -152.348 where: short stacking energy: -59.887 Base-Backbone interact. energy: 0.566 local terms energy: -74.622411 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -211.866833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.866833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.866833 (E_RNA) where: Base-Base interactions energy: -143.707 where: short stacking energy: -50.649 Base-Backbone interact. energy: 0.177 local terms energy: -68.336790 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -130.072271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.072271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.072271 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -42.978 Base-Backbone interact. energy: -0.380 local terms energy: -60.404574 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -10.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -106.748308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.748308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.748308 (E_RNA) where: Base-Base interactions energy: -44.732 where: short stacking energy: -41.958 Base-Backbone interact. energy: -0.201 local terms energy: -61.815713 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -97.536719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.536719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.536719 (E_RNA) where: Base-Base interactions energy: -34.666 where: short stacking energy: -27.279 Base-Backbone interact. energy: 1.249 local terms energy: -64.119970 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -10.002 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: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -96.394730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.394730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394730 (E_RNA) where: Base-Base interactions energy: -28.762 where: short stacking energy: -27.923 Base-Backbone interact. energy: -0.821 local terms energy: -66.811938 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -9.599 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: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -94.207416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.207416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.207416 (E_RNA) where: Base-Base interactions energy: -38.479 where: short stacking energy: -33.451 Base-Backbone interact. energy: -0.176 local terms energy: -55.552796 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -9.376 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -78.758767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.758767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.758767 (E_RNA) where: Base-Base interactions energy: -22.529 where: short stacking energy: -21.810 Base-Backbone interact. energy: -0.678 local terms energy: -55.551421 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -8.180 flat angles P-C4'-P energy: -11.531 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -258.891031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.891031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.891031 (E_RNA) where: Base-Base interactions energy: -179.321 where: short stacking energy: -64.215 Base-Backbone interact. energy: -0.175 local terms energy: -79.395060 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -20.364 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: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -257.350992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.350992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.350992 (E_RNA) where: Base-Base interactions energy: -173.856 where: short stacking energy: -71.272 Base-Backbone interact. energy: -0.234 local terms energy: -83.261075 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -7.949 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: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -209.157761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.157761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.157761 (E_RNA) where: Base-Base interactions energy: -138.770 where: short stacking energy: -54.770 Base-Backbone interact. energy: 0.062 local terms energy: -70.449483 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -224.581733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.581733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.581733 (E_RNA) where: Base-Base interactions energy: -142.825 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.189 local terms energy: -81.567768 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -111.317648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.317648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.317648 (E_RNA) where: Base-Base interactions energy: -48.419 where: short stacking energy: -26.319 Base-Backbone interact. energy: -0.628 local terms energy: -62.269973 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -106.347231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.347231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.347231 (E_RNA) where: Base-Base interactions energy: -41.263 where: short stacking energy: -41.263 Base-Backbone interact. energy: -0.081 local terms energy: -65.002609 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -7.783 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: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -91.886415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.886415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.886415 (E_RNA) where: Base-Base interactions energy: -35.481 where: short stacking energy: -28.705 Base-Backbone interact. energy: -0.129 local terms energy: -56.276856 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -11.066 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -87.173841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.173841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.173841 (E_RNA) where: Base-Base interactions energy: -31.435 where: short stacking energy: -29.189 Base-Backbone interact. energy: -0.049 local terms energy: -55.689583 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -1.037 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: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -82.734305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.734305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.734305 (E_RNA) where: Base-Base interactions energy: -21.794 where: short stacking energy: -20.713 Base-Backbone interact. energy: -0.173 local terms energy: -60.767417 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: 0.285 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: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -88.164734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.164734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.164734 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -34.671 Base-Backbone interact. energy: -0.231 local terms energy: -53.263050 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -2.663 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: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -260.739650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.739650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.739650 (E_RNA) where: Base-Base interactions energy: -181.520 where: short stacking energy: -64.942 Base-Backbone interact. energy: 0.085 local terms energy: -79.304498 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -262.401625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.401625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.401625 (E_RNA) where: Base-Base interactions energy: -173.452 where: short stacking energy: -68.233 Base-Backbone interact. energy: -0.035 local terms energy: -88.914920 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -214.598577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.598577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.598577 (E_RNA) where: Base-Base interactions energy: -142.611 where: short stacking energy: -60.086 Base-Backbone interact. energy: -0.225 local terms energy: -71.762782 where: bonds (distance) C4'-P energy: -9.191 bonds (distance) P-C4' energy: -10.749 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -222.192271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.192271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.192271 (E_RNA) where: Base-Base interactions energy: -140.883 where: short stacking energy: -60.585 Base-Backbone interact. energy: -0.193 local terms energy: -81.115832 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -103.175381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.175381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.175381 (E_RNA) where: Base-Base interactions energy: -43.699 where: short stacking energy: -34.915 Base-Backbone interact. energy: -0.405 local terms energy: -59.071224 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -108.816161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.816161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.816161 (E_RNA) where: Base-Base interactions energy: -48.540 where: short stacking energy: -38.046 Base-Backbone interact. energy: -0.193 local terms energy: -60.082982 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -1.582 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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -136.669793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.669793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.669793 (E_RNA) where: Base-Base interactions energy: -76.470 where: short stacking energy: -36.669 Base-Backbone interact. energy: -0.206 local terms energy: -59.994111 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -96.245927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.245927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.245927 (E_RNA) where: Base-Base interactions energy: -35.879 where: short stacking energy: -35.879 Base-Backbone interact. energy: -0.235 local terms energy: -60.131728 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -87.037585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.037585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.037585 (E_RNA) where: Base-Base interactions energy: -24.879 where: short stacking energy: -18.167 Base-Backbone interact. energy: -0.198 local terms energy: -61.959966 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -7.432 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: 431 Temperature: 1.350000 Total energy: -86.541038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.541038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.541038 (E_RNA) where: Base-Base interactions energy: -25.787 where: short stacking energy: -24.355 Base-Backbone interact. energy: -0.042 local terms energy: -60.711341 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -7.464 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: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -259.930071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.930071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.930071 (E_RNA) where: Base-Base interactions energy: -176.343 where: short stacking energy: -68.524 Base-Backbone interact. energy: -0.645 local terms energy: -82.941911 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -10.336 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: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -253.051066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.051066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.051066 (E_RNA) where: Base-Base interactions energy: -167.121 where: short stacking energy: -68.804 Base-Backbone interact. energy: -0.050 local terms energy: -85.880377 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -24.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -215.160999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.160999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.160999 (E_RNA) where: Base-Base interactions energy: -145.664 where: short stacking energy: -57.693 Base-Backbone interact. energy: -0.454 local terms energy: -69.042825 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -17.811 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: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -218.295511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.295511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.295511 (E_RNA) where: Base-Base interactions energy: -137.782 where: short stacking energy: -54.483 Base-Backbone interact. energy: -0.226 local terms energy: -80.287973 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -116.128383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.128383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.128383 (E_RNA) where: Base-Base interactions energy: -52.904 where: short stacking energy: -42.357 Base-Backbone interact. energy: -0.276 local terms energy: -62.948656 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -5.578 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -92.246989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.246989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.246989 (E_RNA) where: Base-Base interactions energy: -38.070 where: short stacking energy: -17.559 Base-Backbone interact. energy: -0.376 local terms energy: -53.800561 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: 4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -133.617797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.617797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.617797 (E_RNA) where: Base-Base interactions energy: -67.013 where: short stacking energy: -37.174 Base-Backbone interact. energy: -0.469 local terms energy: -66.135706 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -89.242801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.242801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.242801 (E_RNA) where: Base-Base interactions energy: -29.368 where: short stacking energy: -27.387 Base-Backbone interact. energy: -0.037 local terms energy: -59.837286 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -2.534 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: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -80.476158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.476158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.476158 (E_RNA) where: Base-Base interactions energy: -31.219 where: short stacking energy: -24.327 Base-Backbone interact. energy: -0.278 local terms energy: -48.978552 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -86.509087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.509087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.509087 (E_RNA) where: Base-Base interactions energy: -24.878 where: short stacking energy: -23.087 Base-Backbone interact. energy: -0.716 local terms energy: -60.915060 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -5.379 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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -268.405665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.405665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.405665 (E_RNA) where: Base-Base interactions energy: -183.724 where: short stacking energy: -72.742 Base-Backbone interact. energy: -0.652 local terms energy: -84.029666 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -258.861864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.861864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.861864 (E_RNA) where: Base-Base interactions energy: -171.669 where: short stacking energy: -73.885 Base-Backbone interact. energy: -0.425 local terms energy: -86.768278 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -12.178 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: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -219.186051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.186051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.186051 (E_RNA) where: Base-Base interactions energy: -147.266 where: short stacking energy: -60.724 Base-Backbone interact. energy: -0.703 local terms energy: -71.217142 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -230.298054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.298054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.298054 (E_RNA) where: Base-Base interactions energy: -146.196 where: short stacking energy: -65.495 Base-Backbone interact. energy: -0.304 local terms energy: -83.798705 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -107.250644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.250644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.250644 (E_RNA) where: Base-Base interactions energy: -40.558 where: short stacking energy: -37.658 Base-Backbone interact. energy: -0.016 local terms energy: -66.676437 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -8.192 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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -112.323825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.323825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.323825 (E_RNA) where: Base-Base interactions energy: -44.419 where: short stacking energy: -44.419 Base-Backbone interact. energy: -0.167 local terms energy: -67.737947 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -93.084573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.084573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.084573 (E_RNA) where: Base-Base interactions energy: -38.185 where: short stacking energy: -36.755 Base-Backbone interact. energy: -0.219 local terms energy: -54.680933 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -10.855 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -89.516195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.516195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.516195 (E_RNA) where: Base-Base interactions energy: -36.343 where: short stacking energy: -26.007 Base-Backbone interact. energy: 0.767 local terms energy: -53.940382 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -12.661 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: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -86.793244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.793244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.793244 (E_RNA) where: Base-Base interactions energy: -36.364 where: short stacking energy: -29.648 Base-Backbone interact. energy: -0.728 local terms energy: -49.701276 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -9.852 flat angles P-C4'-P energy: -9.423 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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -92.009779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.009779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.009779 (E_RNA) where: Base-Base interactions energy: -34.319 where: short stacking energy: -31.492 Base-Backbone interact. energy: -0.391 local terms energy: -57.299752 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -260.501159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.501159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.501159 (E_RNA) where: Base-Base interactions energy: -182.450 where: short stacking energy: -66.873 Base-Backbone interact. energy: -0.701 local terms energy: -77.350204 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -19.327 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -251.647330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.647330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.647330 (E_RNA) where: Base-Base interactions energy: -170.179 where: short stacking energy: -73.782 Base-Backbone interact. energy: -0.004 local terms energy: -81.464360 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -24.023 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -244.197133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.197133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.197133 (E_RNA) where: Base-Base interactions energy: -156.430 where: short stacking energy: -56.956 Base-Backbone interact. energy: -0.306 local terms energy: -87.461216 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -226.734543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.734543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.734543 (E_RNA) where: Base-Base interactions energy: -149.707 where: short stacking energy: -65.809 Base-Backbone interact. energy: 3.422 local terms energy: -80.449451 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -101.199169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.199169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.199169 (E_RNA) where: Base-Base interactions energy: -33.415 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.283 local terms energy: -67.501601 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -4.033 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: 434 Temperature: 1.150000 Total energy: -88.552976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.552976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.552976 (E_RNA) where: Base-Base interactions energy: -27.113 where: short stacking energy: -27.113 Base-Backbone interact. energy: -0.284 local terms energy: -61.156125 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -6.894 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: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -107.786605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.786605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.786605 (E_RNA) where: Base-Base interactions energy: -38.544 where: short stacking energy: -36.669 Base-Backbone interact. energy: -0.216 local terms energy: -69.026413 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -8.653 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: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -89.789861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.789861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.789861 (E_RNA) where: Base-Base interactions energy: -30.188 where: short stacking energy: -30.188 Base-Backbone interact. energy: 0.929 local terms energy: -60.530778 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -92.269421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.269421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.269421 (E_RNA) where: Base-Base interactions energy: -35.427 where: short stacking energy: -33.119 Base-Backbone interact. energy: -0.061 local terms energy: -56.781471 where: bonds (distance) C4'-P energy: -9.385 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -90.279784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.279784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.279784 (E_RNA) where: Base-Base interactions energy: -32.260 where: short stacking energy: -32.260 Base-Backbone interact. energy: -0.159 local terms energy: -57.861447 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -257.644892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.644892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.644892 (E_RNA) where: Base-Base interactions energy: -178.078 where: short stacking energy: -62.275 Base-Backbone interact. energy: -1.229 local terms energy: -78.337748 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -15.798 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: 435 Temperature: 0.950000 Total energy: -256.364860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.364860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.364860 (E_RNA) where: Base-Base interactions energy: -169.597 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.333 local terms energy: -86.434339 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -24.778 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -231.942282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.942282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.942282 (E_RNA) where: Base-Base interactions energy: -152.056 where: short stacking energy: -57.273 Base-Backbone interact. energy: -1.304 local terms energy: -78.582528 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -226.943923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.943923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.943923 (E_RNA) where: Base-Base interactions energy: -149.498 where: short stacking energy: -61.524 Base-Backbone interact. energy: -0.314 local terms energy: -77.132169 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -18.180 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: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -128.654990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.654990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.654990 (E_RNA) where: Base-Base interactions energy: -52.012 where: short stacking energy: -52.012 Base-Backbone interact. energy: -0.015 local terms energy: -76.627864 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -115.790987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.790987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.790987 (E_RNA) where: Base-Base interactions energy: -51.494 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.063 local terms energy: -64.233872 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -14.450 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: 435 Temperature: 1.200000 Total energy: -95.665582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.665582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.665582 (E_RNA) where: Base-Base interactions energy: -36.885 where: short stacking energy: -36.885 Base-Backbone interact. energy: -0.062 local terms energy: -58.718016 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -86.178491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.178491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.178491 (E_RNA) where: Base-Base interactions energy: -29.191 where: short stacking energy: -26.486 Base-Backbone interact. energy: -0.116 local terms energy: -56.871315 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: 1.031 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: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -93.676541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.676541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.676541 (E_RNA) where: Base-Base interactions energy: -25.012 where: short stacking energy: -25.012 Base-Backbone interact. energy: -0.011 local terms energy: -68.653559 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -9.477 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -12.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -82.742883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.742883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.742883 (E_RNA) where: Base-Base interactions energy: -32.038 where: short stacking energy: -21.347 Base-Backbone interact. energy: -0.264 local terms energy: -50.440201 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -260.488089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.488089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.488089 (E_RNA) where: Base-Base interactions energy: -174.778 where: short stacking energy: -73.550 Base-Backbone interact. energy: -0.337 local terms energy: -85.373390 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -26.666 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -255.049730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.049730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.049730 (E_RNA) where: Base-Base interactions energy: -178.974 where: short stacking energy: -63.106 Base-Backbone interact. energy: -1.327 local terms energy: -74.749208 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -15.001 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -231.473319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.473319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.473319 (E_RNA) where: Base-Base interactions energy: -155.980 where: short stacking energy: -56.681 Base-Backbone interact. energy: -0.804 local terms energy: -74.689073 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -17.428 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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -226.248269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.248269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.248269 (E_RNA) where: Base-Base interactions energy: -147.203 where: short stacking energy: -62.247 Base-Backbone interact. energy: -1.152 local terms energy: -77.893342 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -21.312 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: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -105.031207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.031207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.031207 (E_RNA) where: Base-Base interactions energy: -36.276 where: short stacking energy: -30.263 Base-Backbone interact. energy: -0.207 local terms energy: -68.547694 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -110.897915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.897915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.897915 (E_RNA) where: Base-Base interactions energy: -46.535 where: short stacking energy: -36.989 Base-Backbone interact. energy: -0.197 local terms energy: -64.166445 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -107.990733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.990733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.990733 (E_RNA) where: Base-Base interactions energy: -50.682 where: short stacking energy: -42.694 Base-Backbone interact. energy: -0.267 local terms energy: -57.041737 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -7.217 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -8.854 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: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -94.524157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.524157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.524157 (E_RNA) where: Base-Base interactions energy: -37.897 where: short stacking energy: -30.107 Base-Backbone interact. energy: -0.987 local terms energy: -55.640467 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -13.678 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: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -85.415208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.415208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.415208 (E_RNA) where: Base-Base interactions energy: -32.954 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.769 local terms energy: -51.692385 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -86.094485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.094485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.094485 (E_RNA) where: Base-Base interactions energy: -28.354 where: short stacking energy: -28.354 Base-Backbone interact. energy: -0.299 local terms energy: -57.440668 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -265.947824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.947824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.947824 (E_RNA) where: Base-Base interactions energy: -183.106 where: short stacking energy: -75.002 Base-Backbone interact. energy: -0.003 local terms energy: -82.838979 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -256.397292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.397292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.397292 (E_RNA) where: Base-Base interactions energy: -178.368 where: short stacking energy: -67.088 Base-Backbone interact. energy: -0.164 local terms energy: -77.865446 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -226.051205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.051205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.051205 (E_RNA) where: Base-Base interactions energy: -148.364 where: short stacking energy: -65.101 Base-Backbone interact. energy: -0.771 local terms energy: -76.916952 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -22.603 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: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -220.834640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.834640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.834640 (E_RNA) where: Base-Base interactions energy: -141.551 where: short stacking energy: -58.873 Base-Backbone interact. energy: -0.869 local terms energy: -78.414620 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -112.394331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.394331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.394331 (E_RNA) where: Base-Base interactions energy: -46.675 where: short stacking energy: -46.675 Base-Backbone interact. energy: 1.092 local terms energy: -66.811236 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -6.720 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -107.657263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.657263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.657263 (E_RNA) where: Base-Base interactions energy: -40.907 where: short stacking energy: -35.856 Base-Backbone interact. energy: -0.003 local terms energy: -66.746667 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -11.024 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: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -105.665466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.665466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.665466 (E_RNA) where: Base-Base interactions energy: -37.597 where: short stacking energy: -35.937 Base-Backbone interact. energy: 1.254 local terms energy: -69.322383 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -9.853 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: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -92.880256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.880256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.880256 (E_RNA) where: Base-Base interactions energy: -32.605 where: short stacking energy: -29.791 Base-Backbone interact. energy: -0.112 local terms energy: -60.162928 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -93.263309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.263309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.263309 (E_RNA) where: Base-Base interactions energy: -31.476 where: short stacking energy: -28.796 Base-Backbone interact. energy: -0.268 local terms energy: -61.519653 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -7.970 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -90.210310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.210310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.210310 (E_RNA) where: Base-Base interactions energy: -40.931 where: short stacking energy: -30.393 Base-Backbone interact. energy: -0.250 local terms energy: -49.029803 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -262.717669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.717669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.717669 (E_RNA) where: Base-Base interactions energy: -181.862 where: short stacking energy: -65.258 Base-Backbone interact. energy: -0.189 local terms energy: -80.667046 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -3.768 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: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -257.828534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.828534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.828534 (E_RNA) where: Base-Base interactions energy: -176.361 where: short stacking energy: -71.817 Base-Backbone interact. energy: -0.011 local terms energy: -81.456403 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -206.049415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.049415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.049415 (E_RNA) where: Base-Base interactions energy: -128.229 where: short stacking energy: -50.999 Base-Backbone interact. energy: -0.494 local terms energy: -77.326697 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -14.810 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: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -233.659254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.659254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.659254 (E_RNA) where: Base-Base interactions energy: -155.532 where: short stacking energy: -64.027 Base-Backbone interact. energy: -1.410 local terms energy: -76.717187 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -125.736182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.736182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.736182 (E_RNA) where: Base-Base interactions energy: -57.080 where: short stacking energy: -37.893 Base-Backbone interact. energy: -0.469 local terms energy: -68.187333 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -105.145936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.145936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.145936 (E_RNA) where: Base-Base interactions energy: -46.407 where: short stacking energy: -36.642 Base-Backbone interact. energy: -0.608 local terms energy: -58.130561 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -106.125540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.125540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.125540 (E_RNA) where: Base-Base interactions energy: -44.744 where: short stacking energy: -43.502 Base-Backbone interact. energy: -0.233 local terms energy: -61.147886 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -6.578 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -93.342844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.342844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.342844 (E_RNA) where: Base-Base interactions energy: -43.411 where: short stacking energy: -30.362 Base-Backbone interact. energy: -0.595 local terms energy: -49.336709 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -6.716 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: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -88.793586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.793586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.793586 (E_RNA) where: Base-Base interactions energy: -31.180 where: short stacking energy: -28.048 Base-Backbone interact. energy: 0.270 local terms energy: -57.884171 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -9.371 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -86.266122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.266122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.266122 (E_RNA) where: Base-Base interactions energy: -28.683 where: short stacking energy: -22.475 Base-Backbone interact. energy: -0.226 local terms energy: -57.356486 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: 0.302 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: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -263.161327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.161327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.161327 (E_RNA) where: Base-Base interactions energy: -176.939 where: short stacking energy: -70.515 Base-Backbone interact. energy: 0.339 local terms energy: -86.561263 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -10.697 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -258.271750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.271750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.271750 (E_RNA) where: Base-Base interactions energy: -171.105 where: short stacking energy: -75.732 Base-Backbone interact. energy: -0.244 local terms energy: -86.922882 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -25.801 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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -205.689197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.689197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.689197 (E_RNA) where: Base-Base interactions energy: -131.613 where: short stacking energy: -51.709 Base-Backbone interact. energy: -0.506 local terms energy: -73.569775 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -216.432041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.432041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.432041 (E_RNA) where: Base-Base interactions energy: -136.383 where: short stacking energy: -53.610 Base-Backbone interact. energy: -0.304 local terms energy: -79.745152 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -111.725233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.725233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.725233 (E_RNA) where: Base-Base interactions energy: -41.760 where: short stacking energy: -41.760 Base-Backbone interact. energy: -0.030 local terms energy: -69.935272 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -108.803756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.803756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.803756 (E_RNA) where: Base-Base interactions energy: -49.678 where: short stacking energy: -39.266 Base-Backbone interact. energy: -0.149 local terms energy: -58.976507 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -3.767 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -90.763033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.763033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.763033 (E_RNA) where: Base-Base interactions energy: -35.903 where: short stacking energy: -23.946 Base-Backbone interact. energy: 0.233 local terms energy: -55.093242 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -2.581 tors. eta vs tors. theta energy: -3.339 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: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -91.818292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.818292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.818292 (E_RNA) where: Base-Base interactions energy: -39.986 where: short stacking energy: -38.624 Base-Backbone interact. energy: -0.098 local terms energy: -51.735005 where: bonds (distance) C4'-P energy: -11.438 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -84.165043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.165043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.165043 (E_RNA) where: Base-Base interactions energy: -38.895 where: short stacking energy: -32.773 Base-Backbone interact. energy: -0.288 local terms energy: -44.982394 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -9.085 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -87.818149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.818149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.818149 (E_RNA) where: Base-Base interactions energy: -35.772 where: short stacking energy: -23.477 Base-Backbone interact. energy: -0.200 local terms energy: -51.845939 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -266.949061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.949061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.949061 (E_RNA) where: Base-Base interactions energy: -181.095 where: short stacking energy: -82.681 Base-Backbone interact. energy: -0.366 local terms energy: -85.487885 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -11.414 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: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -258.383462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.383462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.383462 (E_RNA) where: Base-Base interactions energy: -173.409 where: short stacking energy: -64.364 Base-Backbone interact. energy: -0.816 local terms energy: -84.157803 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -227.124759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.124759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.124759 (E_RNA) where: Base-Base interactions energy: -148.267 where: short stacking energy: -62.604 Base-Backbone interact. energy: 0.033 local terms energy: -78.890217 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -206.739854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.739854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.739854 (E_RNA) where: Base-Base interactions energy: -133.679 where: short stacking energy: -51.064 Base-Backbone interact. energy: -0.756 local terms energy: -72.305022 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -11.629 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: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -151.840609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.840609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.840609 (E_RNA) where: Base-Base interactions energy: -84.765 where: short stacking energy: -33.163 Base-Backbone interact. energy: -0.315 local terms energy: -66.761019 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -100.790116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.790116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.790116 (E_RNA) where: Base-Base interactions energy: -36.941 where: short stacking energy: -35.402 Base-Backbone interact. energy: -0.065 local terms energy: -63.784072 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -98.502222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.502222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.502222 (E_RNA) where: Base-Base interactions energy: -33.288 where: short stacking energy: -29.889 Base-Backbone interact. energy: -0.207 local terms energy: -65.006537 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -1.227 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: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -83.735531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.735531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.735531 (E_RNA) where: Base-Base interactions energy: -39.576 where: short stacking energy: -27.871 Base-Backbone interact. energy: 1.136 local terms energy: -45.295861 where: bonds (distance) C4'-P energy: -7.595 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: 4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -81.518926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.518926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.518926 (E_RNA) where: Base-Base interactions energy: -27.110 where: short stacking energy: -24.185 Base-Backbone interact. energy: -0.245 local terms energy: -54.163928 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: 0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -83.593437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.593437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.593437 (E_RNA) where: Base-Base interactions energy: -39.409 where: short stacking energy: -33.790 Base-Backbone interact. energy: -0.241 local terms energy: -43.943676 where: bonds (distance) C4'-P energy: -7.573 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: 2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -256.341107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.341107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.341107 (E_RNA) where: Base-Base interactions energy: -165.739 where: short stacking energy: -78.139 Base-Backbone interact. energy: -0.015 local terms energy: -90.587848 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -253.505527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.505527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.505527 (E_RNA) where: Base-Base interactions energy: -173.603 where: short stacking energy: -60.522 Base-Backbone interact. energy: 1.468 local terms energy: -81.370058 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -13.184 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: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -221.771905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.771905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.771905 (E_RNA) where: Base-Base interactions energy: -145.029 where: short stacking energy: -55.909 Base-Backbone interact. energy: -0.544 local terms energy: -76.198554 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -11.420 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: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -212.444230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.444230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.444230 (E_RNA) where: Base-Base interactions energy: -135.169 where: short stacking energy: -54.370 Base-Backbone interact. energy: 0.041 local terms energy: -77.316037 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -148.428791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.428791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.428791 (E_RNA) where: Base-Base interactions energy: -81.312 where: short stacking energy: -41.446 Base-Backbone interact. energy: -0.078 local terms energy: -67.039410 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -133.817766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.817766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.817766 (E_RNA) where: Base-Base interactions energy: -67.831 where: short stacking energy: -41.278 Base-Backbone interact. energy: 1.202 local terms energy: -67.188788 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -101.277827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.277827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.277827 (E_RNA) where: Base-Base interactions energy: -37.756 where: short stacking energy: -29.917 Base-Backbone interact. energy: -0.207 local terms energy: -63.314785 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -9.483 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: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -118.859681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.859681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.859681 (E_RNA) where: Base-Base interactions energy: -69.473 where: short stacking energy: -49.237 Base-Backbone interact. energy: 0.319 local terms energy: -49.705181 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -4.245 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -85.927687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.927687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.927687 (E_RNA) where: Base-Base interactions energy: -29.723 where: short stacking energy: -24.965 Base-Backbone interact. energy: -0.087 local terms energy: -56.117907 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -11.285 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -94.350802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.350802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.350802 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -25.197 Base-Backbone interact. energy: 0.364 local terms energy: -52.390022 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -4.575 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -260.753707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.753707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.753707 (E_RNA) where: Base-Base interactions energy: -180.216 where: short stacking energy: -67.624 Base-Backbone interact. energy: -0.424 local terms energy: -80.113303 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -261.179504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.179504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.179504 (E_RNA) where: Base-Base interactions energy: -172.628 where: short stacking energy: -81.155 Base-Backbone interact. energy: -0.285 local terms energy: -88.265669 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -232.227409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.227409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.227409 (E_RNA) where: Base-Base interactions energy: -154.395 where: short stacking energy: -56.318 Base-Backbone interact. energy: 1.472 local terms energy: -79.305019 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -219.225331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.225331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.225331 (E_RNA) where: Base-Base interactions energy: -140.165 where: short stacking energy: -60.804 Base-Backbone interact. energy: -0.654 local terms energy: -78.406524 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -141.867733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.867733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.867733 (E_RNA) where: Base-Base interactions energy: -76.385 where: short stacking energy: -46.940 Base-Backbone interact. energy: 0.776 local terms energy: -66.258739 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -14.673 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -155.923183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.923183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.923183 (E_RNA) where: Base-Base interactions energy: -84.392 where: short stacking energy: -48.456 Base-Backbone interact. energy: -0.050 local terms energy: -71.480536 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -13.783 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -97.535927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.535927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.535927 (E_RNA) where: Base-Base interactions energy: -45.818 where: short stacking energy: -33.750 Base-Backbone interact. energy: 4.123 local terms energy: -55.841452 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -9.914 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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -99.517414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.517414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.517414 (E_RNA) where: Base-Base interactions energy: -46.857 where: short stacking energy: -29.142 Base-Backbone interact. energy: -0.212 local terms energy: -52.448769 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -2.857 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: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -81.755755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.755755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.755755 (E_RNA) where: Base-Base interactions energy: -27.657 where: short stacking energy: -27.296 Base-Backbone interact. energy: -0.234 local terms energy: -53.865476 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -73.185633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.185633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.185633 (E_RNA) where: Base-Base interactions energy: -22.784 where: short stacking energy: -22.784 Base-Backbone interact. energy: -0.342 local terms energy: -50.059925 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -3.409 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -267.458840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.458840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.458840 (E_RNA) where: Base-Base interactions energy: -183.755 where: short stacking energy: -67.661 Base-Backbone interact. energy: -0.600 local terms energy: -83.103236 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -250.871796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.871796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.871796 (E_RNA) where: Base-Base interactions energy: -164.186 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.496 local terms energy: -86.190224 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -22.999 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -230.704704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.704704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.704704 (E_RNA) where: Base-Base interactions energy: -148.122 where: short stacking energy: -59.730 Base-Backbone interact. energy: -0.728 local terms energy: -81.855162 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -209.904088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.904088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.904088 (E_RNA) where: Base-Base interactions energy: -139.185 where: short stacking energy: -54.000 Base-Backbone interact. energy: -0.163 local terms energy: -70.556537 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -16.353 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: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -159.471347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.471347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.471347 (E_RNA) where: Base-Base interactions energy: -98.987 where: short stacking energy: -35.212 Base-Backbone interact. energy: -0.081 local terms energy: -60.403889 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -5.347 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: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -157.370593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.370593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.370593 (E_RNA) where: Base-Base interactions energy: -75.650 where: short stacking energy: -46.685 Base-Backbone interact. energy: -0.052 local terms energy: -81.669237 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -95.966667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.966667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.966667 (E_RNA) where: Base-Base interactions energy: -34.120 where: short stacking energy: -24.953 Base-Backbone interact. energy: 0.057 local terms energy: -61.903227 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: 3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -104.020997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.020997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.020997 (E_RNA) where: Base-Base interactions energy: -45.357 where: short stacking energy: -38.866 Base-Backbone interact. energy: -0.709 local terms energy: -57.954137 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -12.125 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: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -89.689939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.689939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.689939 (E_RNA) where: Base-Base interactions energy: -26.854 where: short stacking energy: -26.854 Base-Backbone interact. energy: -0.482 local terms energy: -62.353041 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -75.593110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.593110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.593110 (E_RNA) where: Base-Base interactions energy: -24.296 where: short stacking energy: -22.380 Base-Backbone interact. energy: 0.089 local terms energy: -51.385850 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -2.599 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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -246.932286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.932286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.932286 (E_RNA) where: Base-Base interactions energy: -173.508 where: short stacking energy: -59.512 Base-Backbone interact. energy: -0.989 local terms energy: -72.435690 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -258.308939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.308939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.308939 (E_RNA) where: Base-Base interactions energy: -162.562 where: short stacking energy: -77.332 Base-Backbone interact. energy: -0.008 local terms energy: -95.738407 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -26.569 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: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -218.705530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.705530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.705530 (E_RNA) where: Base-Base interactions energy: -154.718 where: short stacking energy: -54.578 Base-Backbone interact. energy: -0.612 local terms energy: -63.375327 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -12.852 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: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -207.262511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.262511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.262511 (E_RNA) where: Base-Base interactions energy: -142.782 where: short stacking energy: -58.713 Base-Backbone interact. energy: 0.037 local terms energy: -64.517782 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -170.306436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.306436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.306436 (E_RNA) where: Base-Base interactions energy: -100.899 where: short stacking energy: -56.740 Base-Backbone interact. energy: 1.802 local terms energy: -71.209750 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -5.415 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: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -148.158638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.158638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.158638 (E_RNA) where: Base-Base interactions energy: -80.188 where: short stacking energy: -40.677 Base-Backbone interact. energy: 0.010 local terms energy: -67.980836 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -106.166385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.166385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.166385 (E_RNA) where: Base-Base interactions energy: -54.600 where: short stacking energy: -47.988 Base-Backbone interact. energy: 0.426 local terms energy: -51.992641 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -91.334390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.334390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.334390 (E_RNA) where: Base-Base interactions energy: -27.678 where: short stacking energy: -27.146 Base-Backbone interact. energy: -0.577 local terms energy: -63.080290 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -87.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.279077 (E_RNA) where: Base-Base interactions energy: -21.580 where: short stacking energy: -17.789 Base-Backbone interact. energy: -1.252 local terms energy: -64.446582 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -3.466 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: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -80.354027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.354027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.354027 (E_RNA) where: Base-Base interactions energy: -37.306 where: short stacking energy: -31.606 Base-Backbone interact. energy: 0.964 local terms energy: -44.012272 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -4.486 tors. eta vs tors. theta energy: 2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -250.448691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.448691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.448691 (E_RNA) where: Base-Base interactions energy: -174.969 where: short stacking energy: -52.812 Base-Backbone interact. energy: -1.877 local terms energy: -73.602580 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -252.535238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.535238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.535238 (E_RNA) where: Base-Base interactions energy: -163.206 where: short stacking energy: -73.532 Base-Backbone interact. energy: -0.044 local terms energy: -89.285438 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -222.083821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.083821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.083821 (E_RNA) where: Base-Base interactions energy: -144.660 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.702 local terms energy: -76.722513 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -14.292 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: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -232.111135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.111135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.111135 (E_RNA) where: Base-Base interactions energy: -162.656 where: short stacking energy: -62.176 Base-Backbone interact. energy: 3.368 local terms energy: -72.823144 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -17.359 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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -192.112454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.112454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.112454 (E_RNA) where: Base-Base interactions energy: -122.027 where: short stacking energy: -64.370 Base-Backbone interact. energy: -0.706 local terms energy: -69.379653 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -2.587 tors. eta vs tors. theta energy: -17.156 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: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -153.978466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.978466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.978466 (E_RNA) where: Base-Base interactions energy: -92.984 where: short stacking energy: -47.061 Base-Backbone interact. energy: -0.313 local terms energy: -60.681178 where: bonds (distance) C4'-P energy: -7.904 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -9.490 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -100.013234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.013234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.013234 (E_RNA) where: Base-Base interactions energy: -39.012 where: short stacking energy: -36.338 Base-Backbone interact. energy: -0.166 local terms energy: -60.835230 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -7.598 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: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -92.690173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.690173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.690173 (E_RNA) where: Base-Base interactions energy: -33.939 where: short stacking energy: -31.873 Base-Backbone interact. energy: -0.607 local terms energy: -58.144223 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -4.181 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: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -85.111225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.111225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.111225 (E_RNA) where: Base-Base interactions energy: -20.428 where: short stacking energy: -20.428 Base-Backbone interact. energy: 0.128 local terms energy: -64.811313 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -88.189846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.189846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.189846 (E_RNA) where: Base-Base interactions energy: -30.305 where: short stacking energy: -29.891 Base-Backbone interact. energy: -0.223 local terms energy: -57.662007 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -256.690028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.690028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.690028 (E_RNA) where: Base-Base interactions energy: -165.254 where: short stacking energy: -75.488 Base-Backbone interact. energy: -0.012 local terms energy: -91.424102 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -24.431 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -258.498471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.498471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.498471 (E_RNA) where: Base-Base interactions energy: -179.443 where: short stacking energy: -56.586 Base-Backbone interact. energy: -0.408 local terms energy: -78.647522 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -16.186 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: 446 Temperature: 1.000000 Total energy: -219.316090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.316090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.316090 (E_RNA) where: Base-Base interactions energy: -142.060 where: short stacking energy: -63.301 Base-Backbone interact. energy: -0.281 local terms energy: -76.975225 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -14.225 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -204.988281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.988281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.988281 (E_RNA) where: Base-Base interactions energy: -134.805 where: short stacking energy: -51.962 Base-Backbone interact. energy: 3.335 local terms energy: -73.518830 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -164.272724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.272724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.272724 (E_RNA) where: Base-Base interactions energy: -98.425 where: short stacking energy: -45.488 Base-Backbone interact. energy: -0.171 local terms energy: -65.675838 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -146.163765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.163765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.163765 (E_RNA) where: Base-Base interactions energy: -77.566 where: short stacking energy: -51.272 Base-Backbone interact. energy: -2.217 local terms energy: -66.380618 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -11.740 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: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -106.394984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.394984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.394984 (E_RNA) where: Base-Base interactions energy: -46.317 where: short stacking energy: -37.322 Base-Backbone interact. energy: -0.013 local terms energy: -60.064031 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -7.052 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -88.686360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.686360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.686360 (E_RNA) where: Base-Base interactions energy: -28.314 where: short stacking energy: -29.159 Base-Backbone interact. energy: 0.173 local terms energy: -60.545362 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -1.429 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: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -81.310991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.310991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.310991 (E_RNA) where: Base-Base interactions energy: -31.938 where: short stacking energy: -28.011 Base-Backbone interact. energy: -0.203 local terms energy: -49.169359 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: 1.652 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -86.756779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.756779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.756779 (E_RNA) where: Base-Base interactions energy: -40.480 where: short stacking energy: -29.457 Base-Backbone interact. energy: -0.405 local terms energy: -45.872491 where: bonds (distance) C4'-P energy: -3.140 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -0.427 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -265.652647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.652647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.652647 (E_RNA) where: Base-Base interactions energy: -174.904 where: short stacking energy: -74.130 Base-Backbone interact. energy: -0.161 local terms energy: -90.586973 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -24.317 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -252.083834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.083834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.083834 (E_RNA) where: Base-Base interactions energy: -178.770 where: short stacking energy: -59.627 Base-Backbone interact. energy: 0.775 local terms energy: -74.088774 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -12.349 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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -230.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.946738 (E_RNA) where: Base-Base interactions energy: -155.997 where: short stacking energy: -56.652 Base-Backbone interact. energy: -0.154 local terms energy: -74.795780 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -16.630 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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -212.233043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.233043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.233043 (E_RNA) where: Base-Base interactions energy: -137.208 where: short stacking energy: -56.506 Base-Backbone interact. energy: -0.253 local terms energy: -74.772403 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -157.123372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.123372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.123372 (E_RNA) where: Base-Base interactions energy: -84.606 where: short stacking energy: -45.114 Base-Backbone interact. energy: -0.124 local terms energy: -72.393494 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -151.549147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.549147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.549147 (E_RNA) where: Base-Base interactions energy: -91.105 where: short stacking energy: -46.627 Base-Backbone interact. energy: -0.132 local terms energy: -60.312888 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -116.729629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.729629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.729629 (E_RNA) where: Base-Base interactions energy: -56.675 where: short stacking energy: -49.550 Base-Backbone interact. energy: -0.235 local terms energy: -59.818835 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -93.980918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.980918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.980918 (E_RNA) where: Base-Base interactions energy: -24.390 where: short stacking energy: -18.698 Base-Backbone interact. energy: -0.752 local terms energy: -68.838645 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -84.791800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.791800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.791800 (E_RNA) where: Base-Base interactions energy: -41.865 where: short stacking energy: -41.166 Base-Backbone interact. energy: -0.354 local terms energy: -42.573156 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -3.305 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -81.268668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.268668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.268668 (E_RNA) where: Base-Base interactions energy: -25.146 where: short stacking energy: -23.318 Base-Backbone interact. energy: -0.146 local terms energy: -55.976868 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: 0.846 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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -256.660716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.660716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.660716 (E_RNA) where: Base-Base interactions energy: -173.662 where: short stacking energy: -60.418 Base-Backbone interact. energy: 0.139 local terms energy: -83.137267 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -259.703675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.703675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.703675 (E_RNA) where: Base-Base interactions energy: -174.960 where: short stacking energy: -73.613 Base-Backbone interact. energy: -0.065 local terms energy: -84.679248 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -8.461 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: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -224.686832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.686832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.686832 (E_RNA) where: Base-Base interactions energy: -141.070 where: short stacking energy: -57.644 Base-Backbone interact. energy: 0.271 local terms energy: -83.888063 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -210.816514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.816514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.816514 (E_RNA) where: Base-Base interactions energy: -142.444 where: short stacking energy: -61.395 Base-Backbone interact. energy: 0.401 local terms energy: -68.773274 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -152.880828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.880828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.880828 (E_RNA) where: Base-Base interactions energy: -85.614 where: short stacking energy: -44.985 Base-Backbone interact. energy: -0.325 local terms energy: -66.941394 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -155.680152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.680152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.680152 (E_RNA) where: Base-Base interactions energy: -83.787 where: short stacking energy: -51.379 Base-Backbone interact. energy: -0.142 local terms energy: -71.751924 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -89.942593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.942593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.942593 (E_RNA) where: Base-Base interactions energy: -34.443 where: short stacking energy: -29.919 Base-Backbone interact. energy: -0.008 local terms energy: -55.491775 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -87.255178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.255178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.255178 (E_RNA) where: Base-Base interactions energy: -29.633 where: short stacking energy: -26.266 Base-Backbone interact. energy: -0.227 local terms energy: -57.395664 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -3.907 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: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -94.112062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.112062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.112062 (E_RNA) where: Base-Base interactions energy: -30.507 where: short stacking energy: -27.763 Base-Backbone interact. energy: -0.152 local terms energy: -63.452794 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -4.203 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -78.337259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.337259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.337259 (E_RNA) where: Base-Base interactions energy: -33.868 where: short stacking energy: -26.293 Base-Backbone interact. energy: -1.098 local terms energy: -43.370754 where: bonds (distance) C4'-P energy: -4.950 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -11.286 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -262.096198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.096198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.096198 (E_RNA) where: Base-Base interactions energy: -174.774 where: short stacking energy: -55.541 Base-Backbone interact. energy: 0.050 local terms energy: -87.372662 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -262.432944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.432944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.432944 (E_RNA) where: Base-Base interactions energy: -172.029 where: short stacking energy: -71.441 Base-Backbone interact. energy: -0.000 local terms energy: -90.403521 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -223.507926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.507926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.507926 (E_RNA) where: Base-Base interactions energy: -146.137 where: short stacking energy: -65.623 Base-Backbone interact. energy: 0.886 local terms energy: -78.256627 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -221.961227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.961227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.961227 (E_RNA) where: Base-Base interactions energy: -143.601 where: short stacking energy: -53.682 Base-Backbone interact. energy: -0.128 local terms energy: -78.232407 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -151.329630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.329630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.329630 (E_RNA) where: Base-Base interactions energy: -93.815 where: short stacking energy: -56.350 Base-Backbone interact. energy: -0.520 local terms energy: -56.994471 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -6.847 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -125.413435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.413435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.413435 (E_RNA) where: Base-Base interactions energy: -64.581 where: short stacking energy: -33.047 Base-Backbone interact. energy: -0.019 local terms energy: -60.813549 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -4.161 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: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -92.288136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.288136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.288136 (E_RNA) where: Base-Base interactions energy: -45.897 where: short stacking energy: -33.942 Base-Backbone interact. energy: 0.560 local terms energy: -46.951709 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -2.285 tors. eta vs tors. theta energy: 1.909 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: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -97.945961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.945961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.945961 (E_RNA) where: Base-Base interactions energy: -35.806 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.201 local terms energy: -61.939424 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -94.162178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.162178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.162178 (E_RNA) where: Base-Base interactions energy: -36.380 where: short stacking energy: -36.380 Base-Backbone interact. energy: -0.086 local terms energy: -57.695882 where: bonds (distance) C4'-P energy: -9.334 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -91.174844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.174844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.174844 (E_RNA) where: Base-Base interactions energy: -37.455 where: short stacking energy: -27.099 Base-Backbone interact. energy: -0.162 local terms energy: -53.557915 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: 4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -267.192160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.192160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.192160 (E_RNA) where: Base-Base interactions energy: -175.832 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.002 local terms energy: -91.358526 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -256.292778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.292778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.292778 (E_RNA) where: Base-Base interactions energy: -177.218 where: short stacking energy: -67.352 Base-Backbone interact. energy: -0.568 local terms energy: -78.507053 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -224.763161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.763161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.763161 (E_RNA) where: Base-Base interactions energy: -142.970 where: short stacking energy: -57.605 Base-Backbone interact. energy: -0.323 local terms energy: -81.470189 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -15.590 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: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -220.691548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.691548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.691548 (E_RNA) where: Base-Base interactions energy: -140.892 where: short stacking energy: -52.885 Base-Backbone interact. energy: -0.249 local terms energy: -79.549970 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -15.620 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: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -130.326236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.326236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.326236 (E_RNA) where: Base-Base interactions energy: -67.110 where: short stacking energy: -29.887 Base-Backbone interact. energy: -0.141 local terms energy: -63.075847 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -151.104275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.104275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.104275 (E_RNA) where: Base-Base interactions energy: -92.472 where: short stacking energy: -37.972 Base-Backbone interact. energy: -0.157 local terms energy: -58.474617 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -2.992 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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -107.607842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.607842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.607842 (E_RNA) where: Base-Base interactions energy: -46.679 where: short stacking energy: -34.914 Base-Backbone interact. energy: -0.218 local terms energy: -60.710824 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -5.027 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: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -103.951919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.951919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.951919 (E_RNA) where: Base-Base interactions energy: -55.948 where: short stacking energy: -23.772 Base-Backbone interact. energy: -0.106 local terms energy: -47.897720 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -95.011031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.011031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.011031 (E_RNA) where: Base-Base interactions energy: -33.349 where: short stacking energy: -30.678 Base-Backbone interact. energy: -0.177 local terms energy: -61.485466 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -4.258 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: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -85.227331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.227331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.227331 (E_RNA) where: Base-Base interactions energy: -25.930 where: short stacking energy: -25.930 Base-Backbone interact. energy: -0.462 local terms energy: -58.835383 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -2.806 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: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -259.300885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.300885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.300885 (E_RNA) where: Base-Base interactions energy: -175.575 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.088 local terms energy: -83.637603 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -26.473 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: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -259.333965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.333965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.333965 (E_RNA) where: Base-Base interactions energy: -184.580 where: short stacking energy: -59.063 Base-Backbone interact. energy: -0.791 local terms energy: -73.962091 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -9.359 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: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -231.673434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.673434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.673434 (E_RNA) where: Base-Base interactions energy: -152.817 where: short stacking energy: -58.147 Base-Backbone interact. energy: -1.382 local terms energy: -77.474082 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -11.579 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: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -219.361243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.361243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.361243 (E_RNA) where: Base-Base interactions energy: -141.527 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.290 local terms energy: -77.544723 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -136.195869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.195869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.195869 (E_RNA) where: Base-Base interactions energy: -65.138 where: short stacking energy: -41.717 Base-Backbone interact. energy: -0.045 local terms energy: -71.012233 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -12.253 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -147.094868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.094868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.094868 (E_RNA) where: Base-Base interactions energy: -83.263 where: short stacking energy: -49.426 Base-Backbone interact. energy: -0.152 local terms energy: -63.680086 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -7.748 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: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -108.911865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.911865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.911865 (E_RNA) where: Base-Base interactions energy: -44.732 where: short stacking energy: -31.591 Base-Backbone interact. energy: -0.038 local terms energy: -64.142511 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -9.783 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: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -103.139169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.139169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.139169 (E_RNA) where: Base-Base interactions energy: -43.403 where: short stacking energy: -36.120 Base-Backbone interact. energy: -0.770 local terms energy: -58.966233 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -77.862658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.862658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.862658 (E_RNA) where: Base-Base interactions energy: -32.469 where: short stacking energy: -32.469 Base-Backbone interact. energy: 0.442 local terms energy: -45.835702 where: bonds (distance) C4'-P energy: -9.273 bonds (distance) P-C4' energy: -11.020 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -4.645 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -78.980371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.980371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.980371 (E_RNA) where: Base-Base interactions energy: -28.633 where: short stacking energy: -22.098 Base-Backbone interact. energy: -0.253 local terms energy: -50.094509 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: 0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -258.205846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.205846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.205846 (E_RNA) where: Base-Base interactions energy: -176.751 where: short stacking energy: -66.884 Base-Backbone interact. energy: -0.178 local terms energy: -81.276885 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -261.476248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.476248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.476248 (E_RNA) where: Base-Base interactions energy: -171.980 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.005 local terms energy: -89.490856 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -218.650540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.650540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.650540 (E_RNA) where: Base-Base interactions energy: -143.794 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.196 local terms energy: -74.660619 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -15.561 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: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -229.084724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.084724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.084724 (E_RNA) where: Base-Base interactions energy: -154.599 where: short stacking energy: -68.651 Base-Backbone interact. energy: -1.590 local terms energy: -72.895676 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -154.852112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.852112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.852112 (E_RNA) where: Base-Base interactions energy: -87.787 where: short stacking energy: -54.555 Base-Backbone interact. energy: -0.077 local terms energy: -66.988910 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -107.682899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.682899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.682899 (E_RNA) where: Base-Base interactions energy: -39.105 where: short stacking energy: -33.861 Base-Backbone interact. energy: -0.022 local terms energy: -68.555415 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -10.588 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -93.228117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.228117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.228117 (E_RNA) where: Base-Base interactions energy: -41.800 where: short stacking energy: -32.486 Base-Backbone interact. energy: -0.335 local terms energy: -51.093038 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -0.065 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: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -100.865308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.865308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.865308 (E_RNA) where: Base-Base interactions energy: -37.463 where: short stacking energy: -37.463 Base-Backbone interact. energy: -0.304 local terms energy: -63.098047 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -86.522148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.522148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.522148 (E_RNA) where: Base-Base interactions energy: -31.164 where: short stacking energy: -31.164 Base-Backbone interact. energy: -0.693 local terms energy: -54.664600 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -3.871 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -84.228630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.228630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.228630 (E_RNA) where: Base-Base interactions energy: -39.815 where: short stacking energy: -30.982 Base-Backbone interact. energy: 0.459 local terms energy: -44.873128 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -260.415505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.415505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.415505 (E_RNA) where: Base-Base interactions energy: -183.545 where: short stacking energy: -67.735 Base-Backbone interact. energy: -0.159 local terms energy: -76.712300 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -14.456 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -259.611704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.611704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.611704 (E_RNA) where: Base-Base interactions energy: -170.626 where: short stacking energy: -77.345 Base-Backbone interact. energy: -0.395 local terms energy: -88.591145 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -228.840574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.840574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.840574 (E_RNA) where: Base-Base interactions energy: -155.969 where: short stacking energy: -63.629 Base-Backbone interact. energy: -0.278 local terms energy: -72.594203 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -222.852524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.852524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.852524 (E_RNA) where: Base-Base interactions energy: -147.790 where: short stacking energy: -67.181 Base-Backbone interact. energy: -1.223 local terms energy: -73.840034 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -157.454833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.454833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.454833 (E_RNA) where: Base-Base interactions energy: -97.322 where: short stacking energy: -44.470 Base-Backbone interact. energy: -0.146 local terms energy: -59.987504 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -7.539 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -114.891792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.891792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.891792 (E_RNA) where: Base-Base interactions energy: -53.875 where: short stacking energy: -39.014 Base-Backbone interact. energy: 0.829 local terms energy: -61.846199 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -7.609 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -100.736345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.736345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.736345 (E_RNA) where: Base-Base interactions energy: -35.187 where: short stacking energy: -28.431 Base-Backbone interact. energy: -1.312 local terms energy: -64.236887 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -8.332 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: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -99.850947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.850947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.850947 (E_RNA) where: Base-Base interactions energy: -32.916 where: short stacking energy: -32.916 Base-Backbone interact. energy: -0.008 local terms energy: -66.927172 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -3.555 tors. eta vs tors. theta energy: -9.518 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: 453 Temperature: 1.300000 Total energy: -94.163332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.163332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.163332 (E_RNA) where: Base-Base interactions energy: -39.032 where: short stacking energy: -31.884 Base-Backbone interact. energy: -0.954 local terms energy: -54.176916 where: bonds (distance) C4'-P energy: -8.266 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: 2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -84.526160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.526160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.526160 (E_RNA) where: Base-Base interactions energy: -28.263 where: short stacking energy: -28.263 Base-Backbone interact. energy: -0.127 local terms energy: -56.135723 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -10.222 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -265.139290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.139290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.139290 (E_RNA) where: Base-Base interactions energy: -173.108 where: short stacking energy: -80.227 Base-Backbone interact. energy: -0.703 local terms energy: -91.328869 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -255.115152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.115152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.115152 (E_RNA) where: Base-Base interactions energy: -177.458 where: short stacking energy: -63.201 Base-Backbone interact. energy: -0.462 local terms energy: -77.194448 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -225.397610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.397610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.397610 (E_RNA) where: Base-Base interactions energy: -145.379 where: short stacking energy: -60.217 Base-Backbone interact. energy: -0.581 local terms energy: -79.437296 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -8.955 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: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -228.308045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.308045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.308045 (E_RNA) where: Base-Base interactions energy: -151.962 where: short stacking energy: -66.245 Base-Backbone interact. energy: -0.155 local terms energy: -76.191872 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -110.991377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.991377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.991377 (E_RNA) where: Base-Base interactions energy: -49.774 where: short stacking energy: -31.001 Base-Backbone interact. energy: -0.052 local terms energy: -61.164887 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -7.832 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -175.317711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.317711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.317711 (E_RNA) where: Base-Base interactions energy: -119.341 where: short stacking energy: -52.533 Base-Backbone interact. energy: -0.468 local terms energy: -55.508653 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -99.740959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.740959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.740959 (E_RNA) where: Base-Base interactions energy: -39.256 where: short stacking energy: -38.856 Base-Backbone interact. energy: -0.235 local terms energy: -60.250190 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -6.610 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: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -96.069839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.069839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.069839 (E_RNA) where: Base-Base interactions energy: -40.971 where: short stacking energy: -34.726 Base-Backbone interact. energy: -0.224 local terms energy: -54.874463 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -4.316 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: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -79.408765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.408765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.408765 (E_RNA) where: Base-Base interactions energy: -34.811 where: short stacking energy: -31.503 Base-Backbone interact. energy: 0.204 local terms energy: -44.802170 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -1.204 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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -83.681129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.681129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.681129 (E_RNA) where: Base-Base interactions energy: -28.089 where: short stacking energy: -25.317 Base-Backbone interact. energy: -1.334 local terms energy: -54.258011 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -0.405 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: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -261.075496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.075496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.075496 (E_RNA) where: Base-Base interactions energy: -176.094 where: short stacking energy: -72.162 Base-Backbone interact. energy: -0.590 local terms energy: -84.391561 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -255.108967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.108967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.108967 (E_RNA) where: Base-Base interactions energy: -179.423 where: short stacking energy: -63.261 Base-Backbone interact. energy: -0.880 local terms energy: -74.805990 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -236.698735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.698735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.698735 (E_RNA) where: Base-Base interactions energy: -158.943 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.026 local terms energy: -77.729967 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -17.254 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: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -230.059188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.059188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.059188 (E_RNA) where: Base-Base interactions energy: -147.518 where: short stacking energy: -59.751 Base-Backbone interact. energy: -0.369 local terms energy: -82.172022 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -14.636 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: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -109.683216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.683216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.683216 (E_RNA) where: Base-Base interactions energy: -46.379 where: short stacking energy: -35.138 Base-Backbone interact. energy: -0.105 local terms energy: -63.199997 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -143.369956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.369956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.369956 (E_RNA) where: Base-Base interactions energy: -80.846 where: short stacking energy: -37.557 Base-Backbone interact. energy: -0.319 local terms energy: -62.204717 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -3.719 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: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -86.702778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.702778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.702778 (E_RNA) where: Base-Base interactions energy: -35.337 where: short stacking energy: -33.543 Base-Backbone interact. energy: -0.170 local terms energy: -51.196402 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: 0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -100.311957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.311957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.311957 (E_RNA) where: Base-Base interactions energy: -35.664 where: short stacking energy: -34.460 Base-Backbone interact. energy: -0.366 local terms energy: -64.281758 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -5.194 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: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -90.520697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.520697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.520697 (E_RNA) where: Base-Base interactions energy: -27.544 where: short stacking energy: -20.160 Base-Backbone interact. energy: -0.246 local terms energy: -62.730867 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -9.199 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -4.162 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: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -82.550823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.550823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.550823 (E_RNA) where: Base-Base interactions energy: -28.223 where: short stacking energy: -24.823 Base-Backbone interact. energy: -0.170 local terms energy: -54.157569 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -11.432 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -261.440310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.440310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.440310 (E_RNA) where: Base-Base interactions energy: -169.065 where: short stacking energy: -73.592 Base-Backbone interact. energy: -0.004 local terms energy: -92.371802 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -23.796 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: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -256.133184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.133184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.133184 (E_RNA) where: Base-Base interactions energy: -178.174 where: short stacking energy: -63.134 Base-Backbone interact. energy: -0.662 local terms energy: -77.296773 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -237.967314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.967314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.967314 (E_RNA) where: Base-Base interactions energy: -154.726 where: short stacking energy: -60.689 Base-Backbone interact. energy: 0.778 local terms energy: -84.018859 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -21.685 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: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -220.656839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.656839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.656839 (E_RNA) where: Base-Base interactions energy: -147.417 where: short stacking energy: -55.874 Base-Backbone interact. energy: -0.162 local terms energy: -73.077114 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -16.706 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: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -146.810547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.810547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.810547 (E_RNA) where: Base-Base interactions energy: -82.311 where: short stacking energy: -38.191 Base-Backbone interact. energy: -0.279 local terms energy: -64.221343 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -103.582437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.582437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.582437 (E_RNA) where: Base-Base interactions energy: -46.533 where: short stacking energy: -42.610 Base-Backbone interact. energy: -0.803 local terms energy: -56.246389 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -97.793418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.793418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.793418 (E_RNA) where: Base-Base interactions energy: -43.969 where: short stacking energy: -43.969 Base-Backbone interact. energy: -0.554 local terms energy: -53.269865 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -2.980 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: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -89.589643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.589643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.589643 (E_RNA) where: Base-Base interactions energy: -34.044 where: short stacking energy: -31.400 Base-Backbone interact. energy: -0.124 local terms energy: -55.421580 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -10.206 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -84.207498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.207498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.207498 (E_RNA) where: Base-Base interactions energy: -25.585 where: short stacking energy: -16.257 Base-Backbone interact. energy: -0.579 local terms energy: -58.043727 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -79.668723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.668723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.668723 (E_RNA) where: Base-Base interactions energy: -31.607 where: short stacking energy: -28.886 Base-Backbone interact. energy: 0.625 local terms energy: -48.687541 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -0.493 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: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -261.666494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.666494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.666494 (E_RNA) where: Base-Base interactions energy: -171.252 where: short stacking energy: -75.905 Base-Backbone interact. energy: -0.609 local terms energy: -89.804833 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -256.721498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.721498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.721498 (E_RNA) where: Base-Base interactions energy: -178.326 where: short stacking energy: -67.723 Base-Backbone interact. energy: 0.064 local terms energy: -78.460224 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -18.527 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -239.162477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.162477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.162477 (E_RNA) where: Base-Base interactions energy: -152.798 where: short stacking energy: -60.775 Base-Backbone interact. energy: 1.525 local terms energy: -87.889537 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -225.745816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.745816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.745816 (E_RNA) where: Base-Base interactions energy: -144.022 where: short stacking energy: -61.794 Base-Backbone interact. energy: -0.458 local terms energy: -81.266140 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -159.372364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.372364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.372364 (E_RNA) where: Base-Base interactions energy: -108.335 where: short stacking energy: -42.776 Base-Backbone interact. energy: -0.716 local terms energy: -50.320930 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -9.399 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -107.133458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.133458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.133458 (E_RNA) where: Base-Base interactions energy: -48.430 where: short stacking energy: -39.730 Base-Backbone interact. energy: -0.086 local terms energy: -58.617794 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -3.775 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: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -98.317627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.317627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.317627 (E_RNA) where: Base-Base interactions energy: -38.900 where: short stacking energy: -30.801 Base-Backbone interact. energy: -0.207 local terms energy: -59.210670 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -9.394 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: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -115.627814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.627814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.627814 (E_RNA) where: Base-Base interactions energy: -59.294 where: short stacking energy: -34.289 Base-Backbone interact. energy: -0.033 local terms energy: -56.300084 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -5.911 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: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -81.971185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.971185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.971185 (E_RNA) where: Base-Base interactions energy: -32.152 where: short stacking energy: -32.152 Base-Backbone interact. energy: -0.009 local terms energy: -49.810553 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -84.848585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.848585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.848585 (E_RNA) where: Base-Base interactions energy: -34.167 where: short stacking energy: -27.915 Base-Backbone interact. energy: 2.029 local terms energy: -52.709965 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -254.355847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.355847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.355847 (E_RNA) where: Base-Base interactions energy: -172.879 where: short stacking energy: -64.353 Base-Backbone interact. energy: -1.605 local terms energy: -79.872265 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -12.658 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: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -258.744135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.744135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.744135 (E_RNA) where: Base-Base interactions energy: -167.183 where: short stacking energy: -71.132 Base-Backbone interact. energy: 0.208 local terms energy: -91.769153 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -10.772 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: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -243.371455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.371455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.371455 (E_RNA) where: Base-Base interactions energy: -159.122 where: short stacking energy: -73.242 Base-Backbone interact. energy: -0.833 local terms energy: -83.416140 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -214.594986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.594986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.594986 (E_RNA) where: Base-Base interactions energy: -136.098 where: short stacking energy: -55.318 Base-Backbone interact. energy: -0.293 local terms energy: -78.204891 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -10.443 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: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -146.833726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.833726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.833726 (E_RNA) where: Base-Base interactions energy: -81.873 where: short stacking energy: -44.490 Base-Backbone interact. energy: -0.514 local terms energy: -64.447115 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -90.426777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.426777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.426777 (E_RNA) where: Base-Base interactions energy: -34.920 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.279 local terms energy: -55.227688 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -6.832 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: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -100.535360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.535360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.535360 (E_RNA) where: Base-Base interactions energy: -33.902 where: short stacking energy: -32.514 Base-Backbone interact. energy: -0.046 local terms energy: -66.587718 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -12.564 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -92.283410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.283410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.283410 (E_RNA) where: Base-Base interactions energy: -28.078 where: short stacking energy: -28.078 Base-Backbone interact. energy: -0.494 local terms energy: -63.711741 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -93.248025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.248025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.248025 (E_RNA) where: Base-Base interactions energy: -34.247 where: short stacking energy: -34.247 Base-Backbone interact. energy: -0.262 local terms energy: -58.738156 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -3.109 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: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -86.846634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.846634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.846634 (E_RNA) where: Base-Base interactions energy: -37.996 where: short stacking energy: -17.629 Base-Backbone interact. energy: -0.306 local terms energy: -48.544561 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: 4.742 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: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -255.269203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.269203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.269203 (E_RNA) where: Base-Base interactions energy: -167.679 where: short stacking energy: -64.305 Base-Backbone interact. energy: -0.296 local terms energy: -87.293483 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -12.065 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: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -257.652321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.652321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.652321 (E_RNA) where: Base-Base interactions energy: -168.757 where: short stacking energy: -74.457 Base-Backbone interact. energy: -0.386 local terms energy: -88.509236 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -227.012859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.012859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.012859 (E_RNA) where: Base-Base interactions energy: -138.357 where: short stacking energy: -59.388 Base-Backbone interact. energy: -1.796 local terms energy: -86.859896 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -217.391501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.391501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.391501 (E_RNA) where: Base-Base interactions energy: -137.949 where: short stacking energy: -55.248 Base-Backbone interact. energy: -0.710 local terms energy: -78.732257 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -160.320615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.320615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.320615 (E_RNA) where: Base-Base interactions energy: -97.805 where: short stacking energy: -47.828 Base-Backbone interact. energy: -1.581 local terms energy: -60.934376 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -11.222 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: 459 Temperature: 1.150000 Total energy: -103.749473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.749473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.749473 (E_RNA) where: Base-Base interactions energy: -54.278 where: short stacking energy: -33.560 Base-Backbone interact. energy: -0.907 local terms energy: -48.564708 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -9.725 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -92.002968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.002968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.002968 (E_RNA) where: Base-Base interactions energy: -42.244 where: short stacking energy: -31.702 Base-Backbone interact. energy: -0.112 local terms energy: -49.646754 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: 1.113 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: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -100.318897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.318897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.318897 (E_RNA) where: Base-Base interactions energy: -43.358 where: short stacking energy: -24.001 Base-Backbone interact. energy: -0.297 local terms energy: -56.663480 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -85.085841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.085841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.085841 (E_RNA) where: Base-Base interactions energy: -26.712 where: short stacking energy: -22.706 Base-Backbone interact. energy: -0.144 local terms energy: -58.229842 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -80.093533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.093533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.093533 (E_RNA) where: Base-Base interactions energy: -22.016 where: short stacking energy: -22.016 Base-Backbone interact. energy: 0.670 local terms energy: -58.747102 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -10.518 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -259.072433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.072433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.072433 (E_RNA) where: Base-Base interactions energy: -177.957 where: short stacking energy: -78.705 Base-Backbone interact. energy: -0.047 local terms energy: -81.068532 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -22.953 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: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -252.999535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.999535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.999535 (E_RNA) where: Base-Base interactions energy: -173.411 where: short stacking energy: -66.235 Base-Backbone interact. energy: -0.480 local terms energy: -79.108998 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -20.645 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -232.548924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.548924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.548924 (E_RNA) where: Base-Base interactions energy: -154.676 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.562 local terms energy: -77.310524 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -19.296 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -228.249096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.249096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.249096 (E_RNA) where: Base-Base interactions energy: -142.006 where: short stacking energy: -53.415 Base-Backbone interact. energy: -2.637 local terms energy: -83.605936 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -147.520857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.520857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.520857 (E_RNA) where: Base-Base interactions energy: -79.266 where: short stacking energy: -52.942 Base-Backbone interact. energy: -0.722 local terms energy: -67.533423 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -116.411378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.411378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.411378 (E_RNA) where: Base-Base interactions energy: -47.286 where: short stacking energy: -34.312 Base-Backbone interact. energy: -0.120 local terms energy: -69.004929 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -88.029488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.029488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.029488 (E_RNA) where: Base-Base interactions energy: -29.817 where: short stacking energy: -29.817 Base-Backbone interact. energy: -0.111 local terms energy: -58.102222 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -101.894685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.894685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.894685 (E_RNA) where: Base-Base interactions energy: -42.299 where: short stacking energy: -25.170 Base-Backbone interact. energy: -0.686 local terms energy: -58.909656 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -11.688 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: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -97.340255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.340255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.340255 (E_RNA) where: Base-Base interactions energy: -40.211 where: short stacking energy: -40.314 Base-Backbone interact. energy: 0.157 local terms energy: -57.286343 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -9.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -91.725801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.725801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.725801 (E_RNA) where: Base-Base interactions energy: -49.712 where: short stacking energy: -22.649 Base-Backbone interact. energy: -0.494 local terms energy: -41.519651 where: bonds (distance) C4'-P energy: -8.630 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: 5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -261.285701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.285701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.285701 (E_RNA) where: Base-Base interactions energy: -178.782 where: short stacking energy: -75.309 Base-Backbone interact. energy: -0.014 local terms energy: -82.490346 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -8.408 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: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -255.572273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.572273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.572273 (E_RNA) where: Base-Base interactions energy: -181.294 where: short stacking energy: -63.410 Base-Backbone interact. energy: -1.034 local terms energy: -73.244655 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -7.644 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: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -227.721665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.721665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.721665 (E_RNA) where: Base-Base interactions energy: -145.321 where: short stacking energy: -55.538 Base-Backbone interact. energy: -0.414 local terms energy: -81.987187 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -18.736 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -219.180007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.180007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.180007 (E_RNA) where: Base-Base interactions energy: -143.455 where: short stacking energy: -59.679 Base-Backbone interact. energy: -0.599 local terms energy: -75.125484 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -147.143783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.143783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.143783 (E_RNA) where: Base-Base interactions energy: -82.610 where: short stacking energy: -38.540 Base-Backbone interact. energy: -0.627 local terms energy: -63.906912 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -7.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -100.461538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.461538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.461538 (E_RNA) where: Base-Base interactions energy: -40.600 where: short stacking energy: -30.128 Base-Backbone interact. energy: -0.255 local terms energy: -59.606895 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -7.241 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -99.249879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.249879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.249879 (E_RNA) where: Base-Base interactions energy: -37.713 where: short stacking energy: -31.847 Base-Backbone interact. energy: -0.103 local terms energy: -61.433969 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -98.844796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.844796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.844796 (E_RNA) where: Base-Base interactions energy: -36.854 where: short stacking energy: -36.854 Base-Backbone interact. energy: -0.157 local terms energy: -61.833661 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -6.462 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: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -79.758654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.758654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.758654 (E_RNA) where: Base-Base interactions energy: -22.067 where: short stacking energy: -18.088 Base-Backbone interact. energy: -1.759 local terms energy: -55.932538 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -83.870722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.870722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.870722 (E_RNA) where: Base-Base interactions energy: -30.845 where: short stacking energy: -30.697 Base-Backbone interact. energy: -0.403 local terms energy: -52.622580 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -262.733602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.733602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.733602 (E_RNA) where: Base-Base interactions energy: -172.051 where: short stacking energy: -74.145 Base-Backbone interact. energy: -0.004 local terms energy: -90.679195 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -26.151 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: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -254.233349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.233349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.233349 (E_RNA) where: Base-Base interactions energy: -183.178 where: short stacking energy: -58.885 Base-Backbone interact. energy: -2.042 local terms energy: -69.012881 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -13.961 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: 462 Temperature: 1.000000 Total energy: -211.960195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.960195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.960195 (E_RNA) where: Base-Base interactions energy: -129.414 where: short stacking energy: -56.265 Base-Backbone interact. energy: -0.401 local terms energy: -82.146039 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -16.345 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: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -226.945894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.945894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.945894 (E_RNA) where: Base-Base interactions energy: -154.842 where: short stacking energy: -60.787 Base-Backbone interact. energy: -0.103 local terms energy: -72.000866 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -114.062514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.062514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.062514 (E_RNA) where: Base-Base interactions energy: -41.242 where: short stacking energy: -38.838 Base-Backbone interact. energy: -0.140 local terms energy: -72.680804 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -113.894645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.894645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.894645 (E_RNA) where: Base-Base interactions energy: -43.125 where: short stacking energy: -35.750 Base-Backbone interact. energy: -0.675 local terms energy: -70.094728 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -114.359983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.359983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.359983 (E_RNA) where: Base-Base interactions energy: -59.441 where: short stacking energy: -25.982 Base-Backbone interact. energy: 2.164 local terms energy: -57.083093 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: 0.237 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: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -85.501354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.501354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.501354 (E_RNA) where: Base-Base interactions energy: -34.158 where: short stacking energy: -34.158 Base-Backbone interact. energy: 5.461 local terms energy: -56.804894 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -4.294 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: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -80.201450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.201450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.201450 (E_RNA) where: Base-Base interactions energy: -30.434 where: short stacking energy: -20.055 Base-Backbone interact. energy: -0.015 local terms energy: -49.752523 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: 1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -81.495162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.495162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.495162 (E_RNA) where: Base-Base interactions energy: -29.750 where: short stacking energy: -25.543 Base-Backbone interact. energy: -1.187 local terms energy: -50.558680 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -3.500 tors. eta vs tors. theta energy: 2.532 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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -265.228554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.228554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.228554 (E_RNA) where: Base-Base interactions energy: -176.578 where: short stacking energy: -78.068 Base-Backbone interact. energy: -0.010 local terms energy: -88.640196 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -253.486521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.486521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.486521 (E_RNA) where: Base-Base interactions energy: -176.087 where: short stacking energy: -58.811 Base-Backbone interact. energy: 1.435 local terms energy: -78.834150 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -232.443276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.443276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.443276 (E_RNA) where: Base-Base interactions energy: -151.623 where: short stacking energy: -66.812 Base-Backbone interact. energy: -0.201 local terms energy: -80.619188 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -22.088 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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -223.334500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.334500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.334500 (E_RNA) where: Base-Base interactions energy: -141.878 where: short stacking energy: -55.985 Base-Backbone interact. energy: -2.247 local terms energy: -79.210090 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -15.627 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: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -107.467192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.467192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.467192 (E_RNA) where: Base-Base interactions energy: -47.341 where: short stacking energy: -42.965 Base-Backbone interact. energy: -0.114 local terms energy: -60.012140 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -102.686509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.686509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.686509 (E_RNA) where: Base-Base interactions energy: -37.993 where: short stacking energy: -37.993 Base-Backbone interact. energy: -0.282 local terms energy: -64.411615 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -92.285405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.285405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.285405 (E_RNA) where: Base-Base interactions energy: -35.158 where: short stacking energy: -31.585 Base-Backbone interact. energy: -0.080 local terms energy: -57.047509 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -89.401452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.401452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.401452 (E_RNA) where: Base-Base interactions energy: -34.718 where: short stacking energy: -34.718 Base-Backbone interact. energy: 0.060 local terms energy: -54.742935 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -6.230 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: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -82.637508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.637508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.637508 (E_RNA) where: Base-Base interactions energy: -33.235 where: short stacking energy: -28.640 Base-Backbone interact. energy: 1.257 local terms energy: -50.659690 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -1.633 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -77.817379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.817379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.817379 (E_RNA) where: Base-Base interactions energy: -23.413 where: short stacking energy: -23.232 Base-Backbone interact. energy: 0.350 local terms energy: -54.754575 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -8.477 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: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -257.002344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.002344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.002344 (E_RNA) where: Base-Base interactions energy: -178.071 where: short stacking energy: -65.913 Base-Backbone interact. energy: -0.108 local terms energy: -78.822694 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -254.407886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.407886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.407886 (E_RNA) where: Base-Base interactions energy: -165.737 where: short stacking energy: -73.870 Base-Backbone interact. energy: -0.012 local terms energy: -88.659175 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -10.791 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: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -227.204244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.204244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.204244 (E_RNA) where: Base-Base interactions energy: -143.144 where: short stacking energy: -50.017 Base-Backbone interact. energy: -0.418 local terms energy: -83.641654 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -19.212 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -208.107496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.107496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.107496 (E_RNA) where: Base-Base interactions energy: -136.683 where: short stacking energy: -51.955 Base-Backbone interact. energy: -0.712 local terms energy: -70.712312 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -117.972323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.972323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.972323 (E_RNA) where: Base-Base interactions energy: -47.812 where: short stacking energy: -47.817 Base-Backbone interact. energy: -0.164 local terms energy: -69.996357 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -111.249571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.249571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.249571 (E_RNA) where: Base-Base interactions energy: -50.816 where: short stacking energy: -26.626 Base-Backbone interact. energy: -0.622 local terms energy: -59.811493 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -98.976695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.976695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.976695 (E_RNA) where: Base-Base interactions energy: -35.468 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.433 local terms energy: -63.075891 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -88.069491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.069491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.069491 (E_RNA) where: Base-Base interactions energy: -37.648 where: short stacking energy: -25.510 Base-Backbone interact. energy: -0.489 local terms energy: -49.932797 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -1.977 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -81.789944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.789944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.789944 (E_RNA) where: Base-Base interactions energy: -31.193 where: short stacking energy: -20.000 Base-Backbone interact. energy: -0.060 local terms energy: -50.537199 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: 2.303 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -82.010219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.010219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.010219 (E_RNA) where: Base-Base interactions energy: -31.015 where: short stacking energy: -17.005 Base-Backbone interact. energy: -0.098 local terms energy: -50.897022 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: 3.074 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -258.790891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.790891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.790891 (E_RNA) where: Base-Base interactions energy: -171.902 where: short stacking energy: -58.463 Base-Backbone interact. energy: -1.089 local terms energy: -85.799949 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -249.173905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.173905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.173905 (E_RNA) where: Base-Base interactions energy: -164.328 where: short stacking energy: -76.002 Base-Backbone interact. energy: -0.326 local terms energy: -84.520144 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -230.845476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.845476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.845476 (E_RNA) where: Base-Base interactions energy: -149.425 where: short stacking energy: -55.591 Base-Backbone interact. energy: -0.233 local terms energy: -81.186855 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -222.423518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.423518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.423518 (E_RNA) where: Base-Base interactions energy: -148.216 where: short stacking energy: -46.178 Base-Backbone interact. energy: -0.309 local terms energy: -73.898877 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -9.678 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: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -134.187351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.187351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.187351 (E_RNA) where: Base-Base interactions energy: -75.284 where: short stacking energy: -31.740 Base-Backbone interact. energy: -0.336 local terms energy: -58.567621 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -9.119 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: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -105.805164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.805164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805164 (E_RNA) where: Base-Base interactions energy: -43.547 where: short stacking energy: -43.547 Base-Backbone interact. energy: -0.430 local terms energy: -61.827805 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -109.528037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.528037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.528037 (E_RNA) where: Base-Base interactions energy: -49.390 where: short stacking energy: -35.797 Base-Backbone interact. energy: -0.088 local terms energy: -60.050083 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -94.478765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.478765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.478765 (E_RNA) where: Base-Base interactions energy: -38.471 where: short stacking energy: -25.943 Base-Backbone interact. energy: -0.567 local terms energy: -55.440852 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -1.901 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: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -87.082126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.082126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.082126 (E_RNA) where: Base-Base interactions energy: -44.759 where: short stacking energy: -22.610 Base-Backbone interact. energy: -1.870 local terms energy: -40.452449 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -2.041 tors. eta vs tors. theta energy: 0.246 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: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -83.055257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.055257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.055257 (E_RNA) where: Base-Base interactions energy: -33.770 where: short stacking energy: -33.770 Base-Backbone interact. energy: 0.330 local terms energy: -49.614866 where: bonds (distance) C4'-P energy: -9.151 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -256.214027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.214027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.214027 (E_RNA) where: Base-Base interactions energy: -165.063 where: short stacking energy: -75.656 Base-Backbone interact. energy: -0.082 local terms energy: -91.069873 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -12.720 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: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -256.851342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.851342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.851342 (E_RNA) where: Base-Base interactions energy: -178.750 where: short stacking energy: -54.304 Base-Backbone interact. energy: -0.844 local terms energy: -77.257619 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -15.388 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: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -223.845419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.845419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.845419 (E_RNA) where: Base-Base interactions energy: -144.600 where: short stacking energy: -59.291 Base-Backbone interact. energy: -0.375 local terms energy: -78.870708 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -225.092454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.092454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.092454 (E_RNA) where: Base-Base interactions energy: -150.036 where: short stacking energy: -62.221 Base-Backbone interact. energy: -0.301 local terms energy: -74.755966 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -172.636881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.636881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.636881 (E_RNA) where: Base-Base interactions energy: -99.715 where: short stacking energy: -50.111 Base-Backbone interact. energy: -0.279 local terms energy: -72.642811 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -95.830726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.830726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.830726 (E_RNA) where: Base-Base interactions energy: -36.276 where: short stacking energy: -30.072 Base-Backbone interact. energy: -0.372 local terms energy: -59.183027 where: bonds (distance) C4'-P energy: -9.808 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -1.682 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: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -101.567805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.567805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.567805 (E_RNA) where: Base-Base interactions energy: -39.048 where: short stacking energy: -29.820 Base-Backbone interact. energy: -0.106 local terms energy: -62.413761 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -3.520 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: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -98.003955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.003955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.003955 (E_RNA) where: Base-Base interactions energy: -40.817 where: short stacking energy: -29.221 Base-Backbone interact. energy: -0.194 local terms energy: -56.992752 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -78.968646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.968646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.968646 (E_RNA) where: Base-Base interactions energy: -28.737 where: short stacking energy: -26.873 Base-Backbone interact. energy: 1.839 local terms energy: -52.069986 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: 1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -92.295220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.295220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.295220 (E_RNA) where: Base-Base interactions energy: -50.361 where: short stacking energy: -29.076 Base-Backbone interact. energy: -0.366 local terms energy: -41.568337 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -1.822 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -262.318162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.318162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.318162 (E_RNA) where: Base-Base interactions energy: -168.330 where: short stacking energy: -70.715 Base-Backbone interact. energy: -0.081 local terms energy: -93.907032 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -24.401 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: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -254.774966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.774966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.774966 (E_RNA) where: Base-Base interactions energy: -173.248 where: short stacking energy: -53.709 Base-Backbone interact. energy: -1.113 local terms energy: -80.414122 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -17.773 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: 467 Temperature: 1.000000 Total energy: -222.869513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.869513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.869513 (E_RNA) where: Base-Base interactions energy: -152.953 where: short stacking energy: -61.322 Base-Backbone interact. energy: -1.538 local terms energy: -68.378236 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -5.817 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: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -212.287372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.287372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.287372 (E_RNA) where: Base-Base interactions energy: -136.539 where: short stacking energy: -54.789 Base-Backbone interact. energy: -0.493 local terms energy: -75.255734 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -11.620 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: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -133.956948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.956948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.956948 (E_RNA) where: Base-Base interactions energy: -70.886 where: short stacking energy: -33.127 Base-Backbone interact. energy: -0.188 local terms energy: -62.882445 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -8.079 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: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -96.683672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.683672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.683672 (E_RNA) where: Base-Base interactions energy: -39.473 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.414 local terms energy: -56.795914 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -103.992974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.992974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.992974 (E_RNA) where: Base-Base interactions energy: -35.762 where: short stacking energy: -33.807 Base-Backbone interact. energy: -0.066 local terms energy: -68.165051 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -9.238 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: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -91.873655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.873655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.873655 (E_RNA) where: Base-Base interactions energy: -38.332 where: short stacking energy: -33.242 Base-Backbone interact. energy: -0.169 local terms energy: -53.372656 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -86.778085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.778085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.778085 (E_RNA) where: Base-Base interactions energy: -38.105 where: short stacking energy: -22.549 Base-Backbone interact. energy: -0.171 local terms energy: -48.502666 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -91.174063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.174063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.174063 (E_RNA) where: Base-Base interactions energy: -32.251 where: short stacking energy: -18.704 Base-Backbone interact. energy: -1.900 local terms energy: -57.022857 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: 0.934 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -265.403501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.403501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.403501 (E_RNA) where: Base-Base interactions energy: -173.520 where: short stacking energy: -79.227 Base-Backbone interact. energy: -0.399 local terms energy: -91.483644 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -26.458 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: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -251.267328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.267328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.267328 (E_RNA) where: Base-Base interactions energy: -176.365 where: short stacking energy: -57.782 Base-Backbone interact. energy: -0.683 local terms energy: -74.219351 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -19.079 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: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -225.120968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.120968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.120968 (E_RNA) where: Base-Base interactions energy: -143.548 where: short stacking energy: -55.707 Base-Backbone interact. energy: -0.209 local terms energy: -81.364201 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -205.645000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.645000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.645000 (E_RNA) where: Base-Base interactions energy: -132.015 where: short stacking energy: -57.931 Base-Backbone interact. energy: 0.086 local terms energy: -73.715596 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -161.586086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.586086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.586086 (E_RNA) where: Base-Base interactions energy: -89.626 where: short stacking energy: -43.791 Base-Backbone interact. energy: 0.062 local terms energy: -72.021737 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -10.109 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: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -99.747901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.747901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.747901 (E_RNA) where: Base-Base interactions energy: -42.911 where: short stacking energy: -42.728 Base-Backbone interact. energy: -0.286 local terms energy: -56.550930 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -111.927518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.927518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.927518 (E_RNA) where: Base-Base interactions energy: -51.981 where: short stacking energy: -38.372 Base-Backbone interact. energy: -0.152 local terms energy: -59.794421 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -94.627044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.627044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.627044 (E_RNA) where: Base-Base interactions energy: -39.164 where: short stacking energy: -39.141 Base-Backbone interact. energy: -0.576 local terms energy: -54.887123 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -82.146698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.146698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.146698 (E_RNA) where: Base-Base interactions energy: -34.708 where: short stacking energy: -15.875 Base-Backbone interact. energy: -0.221 local terms energy: -47.217125 where: bonds (distance) C4'-P energy: -8.944 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -4.319 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -4.988 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: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -79.226207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.226207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.226207 (E_RNA) where: Base-Base interactions energy: -24.725 where: short stacking energy: -24.725 Base-Backbone interact. energy: -0.179 local terms energy: -54.322348 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -270.499028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.499028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.499028 (E_RNA) where: Base-Base interactions energy: -180.783 where: short stacking energy: -82.648 Base-Backbone interact. energy: -0.683 local terms energy: -89.033291 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -26.893 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: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -264.877941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.877941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.877941 (E_RNA) where: Base-Base interactions energy: -187.742 where: short stacking energy: -62.344 Base-Backbone interact. energy: 0.767 local terms energy: -77.902881 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -229.270001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.270001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.270001 (E_RNA) where: Base-Base interactions energy: -146.646 where: short stacking energy: -62.303 Base-Backbone interact. energy: -0.385 local terms energy: -82.238590 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -193.124796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.124796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.124796 (E_RNA) where: Base-Base interactions energy: -121.852 where: short stacking energy: -46.686 Base-Backbone interact. energy: -1.138 local terms energy: -70.135536 where: bonds (distance) C4'-P energy: -9.927 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -148.146665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.146665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.146665 (E_RNA) where: Base-Base interactions energy: -78.293 where: short stacking energy: -49.221 Base-Backbone interact. energy: -0.299 local terms energy: -69.554123 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -102.580890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.580890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.580890 (E_RNA) where: Base-Base interactions energy: -39.936 where: short stacking energy: -32.674 Base-Backbone interact. energy: -0.623 local terms energy: -62.022134 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -99.539917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.539917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.539917 (E_RNA) where: Base-Base interactions energy: -49.393 where: short stacking energy: -41.014 Base-Backbone interact. energy: -0.163 local terms energy: -49.984347 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -3.117 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -90.658379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.658379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.658379 (E_RNA) where: Base-Base interactions energy: -34.972 where: short stacking energy: -23.404 Base-Backbone interact. energy: -1.069 local terms energy: -54.616971 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -81.054543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.054543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.054543 (E_RNA) where: Base-Base interactions energy: -23.959 where: short stacking energy: -23.768 Base-Backbone interact. energy: -0.028 local terms energy: -57.067581 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -4.189 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: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -80.482354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.482354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.482354 (E_RNA) where: Base-Base interactions energy: -20.326 where: short stacking energy: -19.364 Base-Backbone interact. energy: -0.198 local terms energy: -59.958125 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -263.961080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.961080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.961080 (E_RNA) where: Base-Base interactions energy: -189.220 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.373 local terms energy: -74.368732 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -6.907 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: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -258.941745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.941745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.941745 (E_RNA) where: Base-Base interactions energy: -169.866 where: short stacking energy: -76.013 Base-Backbone interact. energy: -0.161 local terms energy: -88.914792 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -26.729 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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -222.938718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.938718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.938718 (E_RNA) where: Base-Base interactions energy: -144.526 where: short stacking energy: -67.280 Base-Backbone interact. energy: -0.456 local terms energy: -77.957328 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -11.169 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: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -229.623662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.623662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.623662 (E_RNA) where: Base-Base interactions energy: -156.397 where: short stacking energy: -60.826 Base-Backbone interact. energy: -0.871 local terms energy: -72.355448 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -154.225900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.225900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.225900 (E_RNA) where: Base-Base interactions energy: -90.302 where: short stacking energy: -55.125 Base-Backbone interact. energy: -0.019 local terms energy: -63.904056 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -107.715595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.715595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.715595 (E_RNA) where: Base-Base interactions energy: -36.726 where: short stacking energy: -27.838 Base-Backbone interact. energy: 0.407 local terms energy: -71.396978 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -3.727 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: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -91.194531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.194531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.194531 (E_RNA) where: Base-Base interactions energy: -42.941 where: short stacking energy: -34.046 Base-Backbone interact. energy: -0.184 local terms energy: -48.069020 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -90.581505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.581505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.581505 (E_RNA) where: Base-Base interactions energy: -34.907 where: short stacking energy: -32.869 Base-Backbone interact. energy: 0.732 local terms energy: -56.405822 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -10.357 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: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -101.177280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.177280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.177280 (E_RNA) where: Base-Base interactions energy: -39.333 where: short stacking energy: -36.672 Base-Backbone interact. energy: -0.231 local terms energy: -61.613407 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -82.845236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.845236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.845236 (E_RNA) where: Base-Base interactions energy: -27.647 where: short stacking energy: -19.446 Base-Backbone interact. energy: -1.591 local terms energy: -53.607248 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: 3.071 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: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -264.818371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.818371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.818371 (E_RNA) where: Base-Base interactions energy: -184.648 where: short stacking energy: -62.462 Base-Backbone interact. energy: 0.028 local terms energy: -80.198674 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -217.849712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.849712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.849712 (E_RNA) where: Base-Base interactions energy: -142.363 where: short stacking energy: -52.792 Base-Backbone interact. energy: 0.073 local terms energy: -75.559300 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -12.429 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: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -253.862288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.862288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.862288 (E_RNA) where: Base-Base interactions energy: -170.612 where: short stacking energy: -72.392 Base-Backbone interact. energy: -0.145 local terms energy: -83.105463 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -225.183621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.183621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.183621 (E_RNA) where: Base-Base interactions energy: -145.510 where: short stacking energy: -52.927 Base-Backbone interact. energy: -0.144 local terms energy: -79.529512 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -157.241050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.241050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.241050 (E_RNA) where: Base-Base interactions energy: -82.988 where: short stacking energy: -54.074 Base-Backbone interact. energy: -0.072 local terms energy: -74.181008 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -109.701885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.701885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.701885 (E_RNA) where: Base-Base interactions energy: -40.888 where: short stacking energy: -27.217 Base-Backbone interact. energy: -0.378 local terms energy: -68.435244 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -103.733409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.733409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.733409 (E_RNA) where: Base-Base interactions energy: -37.895 where: short stacking energy: -35.728 Base-Backbone interact. energy: 0.064 local terms energy: -65.902730 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -89.156670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.156670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.156670 (E_RNA) where: Base-Base interactions energy: -30.934 where: short stacking energy: -30.934 Base-Backbone interact. energy: 1.436 local terms energy: -59.658170 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -84.965168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.965168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.965168 (E_RNA) where: Base-Base interactions energy: -31.442 where: short stacking energy: -26.800 Base-Backbone interact. energy: -0.109 local terms energy: -53.414181 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -6.905 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: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -80.895634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.895634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.895634 (E_RNA) where: Base-Base interactions energy: -28.164 where: short stacking energy: -28.164 Base-Backbone interact. energy: -0.139 local terms energy: -52.592165 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -6.750 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -1.439 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: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -258.790227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.790227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.790227 (E_RNA) where: Base-Base interactions energy: -186.257 where: short stacking energy: -69.096 Base-Backbone interact. energy: -0.250 local terms energy: -72.283720 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -17.383 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: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -231.710235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.710235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.710235 (E_RNA) where: Base-Base interactions energy: -159.183 where: short stacking energy: -61.600 Base-Backbone interact. energy: 2.238 local terms energy: -74.764508 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -223.436909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.436909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.436909 (E_RNA) where: Base-Base interactions energy: -147.669 where: short stacking energy: -59.182 Base-Backbone interact. energy: -0.284 local terms energy: -75.484310 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -16.604 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: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -234.296736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.296736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.296736 (E_RNA) where: Base-Base interactions energy: -150.745 where: short stacking energy: -68.165 Base-Backbone interact. energy: -1.256 local terms energy: -82.295624 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -151.881391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.881391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.881391 (E_RNA) where: Base-Base interactions energy: -81.246 where: short stacking energy: -51.504 Base-Backbone interact. energy: -0.446 local terms energy: -70.189937 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -14.538 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: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -109.554498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.554498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.554498 (E_RNA) where: Base-Base interactions energy: -52.804 where: short stacking energy: -47.238 Base-Backbone interact. energy: -0.219 local terms energy: -56.531360 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -6.573 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: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -93.895694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.895694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.895694 (E_RNA) where: Base-Base interactions energy: -36.564 where: short stacking energy: -35.777 Base-Backbone interact. energy: -0.183 local terms energy: -57.148862 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -4.041 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -90.407317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.407317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.407317 (E_RNA) where: Base-Base interactions energy: -30.558 where: short stacking energy: -30.558 Base-Backbone interact. energy: -0.029 local terms energy: -59.820928 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -3.280 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: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -89.621720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.621720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.621720 (E_RNA) where: Base-Base interactions energy: -32.494 where: short stacking energy: -28.177 Base-Backbone interact. energy: -0.172 local terms energy: -56.955360 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -81.726773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.726773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.726773 (E_RNA) where: Base-Base interactions energy: -34.340 where: short stacking energy: -27.616 Base-Backbone interact. energy: 0.764 local terms energy: -48.150539 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -259.851324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.851324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.851324 (E_RNA) where: Base-Base interactions energy: -175.665 where: short stacking energy: -64.919 Base-Backbone interact. energy: -0.898 local terms energy: -83.289057 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -8.459 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: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -236.907810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.907810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.907810 (E_RNA) where: Base-Base interactions energy: -155.779 where: short stacking energy: -69.813 Base-Backbone interact. energy: -1.184 local terms energy: -79.944505 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -19.830 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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -228.480437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.480437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.480437 (E_RNA) where: Base-Base interactions energy: -151.081 where: short stacking energy: -65.755 Base-Backbone interact. energy: -0.759 local terms energy: -76.639551 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -18.714 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: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -239.694801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.694801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.694801 (E_RNA) where: Base-Base interactions energy: -153.908 where: short stacking energy: -63.090 Base-Backbone interact. energy: -0.274 local terms energy: -85.512883 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -24.016 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -145.799782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.799782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.799782 (E_RNA) where: Base-Base interactions energy: -81.959 where: short stacking energy: -43.058 Base-Backbone interact. energy: -0.194 local terms energy: -63.646618 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -9.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -109.003280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.003280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.003280 (E_RNA) where: Base-Base interactions energy: -50.205 where: short stacking energy: -42.347 Base-Backbone interact. energy: -0.294 local terms energy: -58.504439 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -102.826398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.826398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.826398 (E_RNA) where: Base-Base interactions energy: -40.353 where: short stacking energy: -38.574 Base-Backbone interact. energy: -0.249 local terms energy: -62.224918 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -10.210 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -9.276 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: 473 Temperature: 1.250000 Total energy: -92.497176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.497176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.497176 (E_RNA) where: Base-Base interactions energy: -36.715 where: short stacking energy: -32.790 Base-Backbone interact. energy: -0.498 local terms energy: -55.284562 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -4.124 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: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -85.121609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.121609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.121609 (E_RNA) where: Base-Base interactions energy: -26.348 where: short stacking energy: -25.651 Base-Backbone interact. energy: -0.696 local terms energy: -58.077286 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -5.072 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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -77.133107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.133107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.133107 (E_RNA) where: Base-Base interactions energy: -19.498 where: short stacking energy: -19.498 Base-Backbone interact. energy: -0.175 local terms energy: -57.460806 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -260.820489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.820489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.820489 (E_RNA) where: Base-Base interactions energy: -176.139 where: short stacking energy: -64.629 Base-Backbone interact. energy: -2.100 local terms energy: -82.581526 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -225.538641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.538641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.538641 (E_RNA) where: Base-Base interactions energy: -140.794 where: short stacking energy: -69.267 Base-Backbone interact. energy: -0.813 local terms energy: -83.931047 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -19.732 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: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -242.963407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.963407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.963407 (E_RNA) where: Base-Base interactions energy: -159.323 where: short stacking energy: -74.205 Base-Backbone interact. energy: 0.074 local terms energy: -83.714451 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -218.615713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.615713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.615713 (E_RNA) where: Base-Base interactions energy: -151.163 where: short stacking energy: -55.786 Base-Backbone interact. energy: 1.506 local terms energy: -68.959147 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -11.057 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: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -162.951953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.951953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.951953 (E_RNA) where: Base-Base interactions energy: -86.397 where: short stacking energy: -45.263 Base-Backbone interact. energy: -0.890 local terms energy: -75.664915 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -12.244 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: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -104.739846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.739846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.739846 (E_RNA) where: Base-Base interactions energy: -41.555 where: short stacking energy: -40.095 Base-Backbone interact. energy: 0.912 local terms energy: -64.096226 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -112.466260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.466260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.466260 (E_RNA) where: Base-Base interactions energy: -43.682 where: short stacking energy: -43.682 Base-Backbone interact. energy: -0.492 local terms energy: -68.292437 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -4.607 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: 474 Temperature: 1.250000 Total energy: -88.484875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.484875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.484875 (E_RNA) where: Base-Base interactions energy: -23.562 where: short stacking energy: -23.562 Base-Backbone interact. energy: -0.113 local terms energy: -64.809516 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -7.307 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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -76.082854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.082854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.082854 (E_RNA) where: Base-Base interactions energy: -17.520 where: short stacking energy: -16.454 Base-Backbone interact. energy: -0.283 local terms energy: -58.280066 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: 1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -89.122399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.122399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.122399 (E_RNA) where: Base-Base interactions energy: -28.310 where: short stacking energy: -18.985 Base-Backbone interact. energy: -0.229 local terms energy: -60.582711 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -261.382054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.382054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.382054 (E_RNA) where: Base-Base interactions energy: -179.744 where: short stacking energy: -67.071 Base-Backbone interact. energy: -0.433 local terms energy: -81.205814 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -255.114427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.114427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.114427 (E_RNA) where: Base-Base interactions energy: -165.517 where: short stacking energy: -67.957 Base-Backbone interact. energy: -0.421 local terms energy: -89.176308 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -222.440752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.440752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.440752 (E_RNA) where: Base-Base interactions energy: -151.554 where: short stacking energy: -63.181 Base-Backbone interact. energy: -0.816 local terms energy: -70.070778 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -15.590 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: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -225.074018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.074018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.074018 (E_RNA) where: Base-Base interactions energy: -148.860 where: short stacking energy: -58.755 Base-Backbone interact. energy: 0.570 local terms energy: -76.783559 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -18.316 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -139.869882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.869882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.869882 (E_RNA) where: Base-Base interactions energy: -79.027 where: short stacking energy: -39.880 Base-Backbone interact. energy: -0.217 local terms energy: -60.626480 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -4.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -101.224350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.224350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.224350 (E_RNA) where: Base-Base interactions energy: -43.772 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.133 local terms energy: -57.319781 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -95.481057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.481057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.481057 (E_RNA) where: Base-Base interactions energy: -33.978 where: short stacking energy: -33.978 Base-Backbone interact. energy: -0.170 local terms energy: -61.333499 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -94.883932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.883932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.883932 (E_RNA) where: Base-Base interactions energy: -35.885 where: short stacking energy: -17.051 Base-Backbone interact. energy: -1.410 local terms energy: -57.589304 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: 4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -85.965591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.965591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.965591 (E_RNA) where: Base-Base interactions energy: -28.879 where: short stacking energy: -28.879 Base-Backbone interact. energy: -0.161 local terms energy: -56.925403 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -83.798051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.798051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.798051 (E_RNA) where: Base-Base interactions energy: -30.775 where: short stacking energy: -26.159 Base-Backbone interact. energy: -0.080 local terms energy: -52.943466 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.150 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -253.364000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.364000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.364000 (E_RNA) where: Base-Base interactions energy: -174.013 where: short stacking energy: -55.349 Base-Backbone interact. energy: 0.855 local terms energy: -80.205868 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -268.390417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.390417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.390417 (E_RNA) where: Base-Base interactions energy: -181.466 where: short stacking energy: -71.976 Base-Backbone interact. energy: -2.428 local terms energy: -84.496834 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -228.946452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.946452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.946452 (E_RNA) where: Base-Base interactions energy: -152.308 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.349 local terms energy: -76.290041 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -15.710 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: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -207.514913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.514913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.514913 (E_RNA) where: Base-Base interactions energy: -132.342 where: short stacking energy: -58.718 Base-Backbone interact. energy: -0.171 local terms energy: -75.001925 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -100.863850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.863850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.863850 (E_RNA) where: Base-Base interactions energy: -40.397 where: short stacking energy: -36.525 Base-Backbone interact. energy: 0.350 local terms energy: -60.817302 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -7.071 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: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -140.502122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.502122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.502122 (E_RNA) where: Base-Base interactions energy: -78.315 where: short stacking energy: -40.994 Base-Backbone interact. energy: -0.192 local terms energy: -61.994651 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -5.976 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: 476 Temperature: 1.200000 Total energy: -100.298061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.298061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.298061 (E_RNA) where: Base-Base interactions energy: -39.134 where: short stacking energy: -33.452 Base-Backbone interact. energy: -0.585 local terms energy: -60.579154 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -92.164046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.164046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.164046 (E_RNA) where: Base-Base interactions energy: -29.174 where: short stacking energy: -29.174 Base-Backbone interact. energy: -0.228 local terms energy: -62.762673 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -8.688 flat angles P-C4'-P energy: -12.121 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: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -91.136140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.136140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.136140 (E_RNA) where: Base-Base interactions energy: -32.359 where: short stacking energy: -30.203 Base-Backbone interact. energy: -0.257 local terms energy: -58.519860 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -96.235078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.235078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.235078 (E_RNA) where: Base-Base interactions energy: -35.377 where: short stacking energy: -18.148 Base-Backbone interact. energy: 0.137 local terms energy: -60.995675 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -7.503 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -261.470254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.470254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.470254 (E_RNA) where: Base-Base interactions energy: -181.591 where: short stacking energy: -65.082 Base-Backbone interact. energy: -2.922 local terms energy: -76.957747 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -253.608947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.608947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.608947 (E_RNA) where: Base-Base interactions energy: -174.457 where: short stacking energy: -68.422 Base-Backbone interact. energy: 0.196 local terms energy: -79.347767 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -217.208126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.208126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.208126 (E_RNA) where: Base-Base interactions energy: -146.740 where: short stacking energy: -55.262 Base-Backbone interact. energy: 3.910 local terms energy: -74.378193 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -13.975 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: 477 Temperature: 1.050000 Total energy: -196.670739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.670739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.670739 (E_RNA) where: Base-Base interactions energy: -122.335 where: short stacking energy: -55.573 Base-Backbone interact. energy: -0.142 local terms energy: -74.193867 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -15.509 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -117.022526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.022526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.022526 (E_RNA) where: Base-Base interactions energy: -47.461 where: short stacking energy: -46.018 Base-Backbone interact. energy: -0.159 local terms energy: -69.403094 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -9.109 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: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -163.446364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.446364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.446364 (E_RNA) where: Base-Base interactions energy: -92.290 where: short stacking energy: -52.309 Base-Backbone interact. energy: -1.204 local terms energy: -69.953184 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -14.465 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: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -89.425228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.425228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.425228 (E_RNA) where: Base-Base interactions energy: -30.129 where: short stacking energy: -30.129 Base-Backbone interact. energy: -0.054 local terms energy: -59.241669 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -3.230 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: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -89.854871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.854871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.854871 (E_RNA) where: Base-Base interactions energy: -29.165 where: short stacking energy: -29.035 Base-Backbone interact. energy: -0.252 local terms energy: -60.437930 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -90.496672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.496672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.496672 (E_RNA) where: Base-Base interactions energy: -40.420 where: short stacking energy: -22.855 Base-Backbone interact. energy: -0.553 local terms energy: -49.524001 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -84.021886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.021886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.021886 (E_RNA) where: Base-Base interactions energy: -24.089 where: short stacking energy: -24.089 Base-Backbone interact. energy: -0.155 local terms energy: -59.777845 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -1.364 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -253.619391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.619391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.619391 (E_RNA) where: Base-Base interactions energy: -178.200 where: short stacking energy: -55.492 Base-Backbone interact. energy: -1.613 local terms energy: -73.806040 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -252.780025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.780025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.780025 (E_RNA) where: Base-Base interactions energy: -173.240 where: short stacking energy: -65.400 Base-Backbone interact. energy: -0.075 local terms energy: -79.465168 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -223.968178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.968178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.968178 (E_RNA) where: Base-Base interactions energy: -154.395 where: short stacking energy: -64.789 Base-Backbone interact. energy: -0.369 local terms energy: -69.204210 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -12.225 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: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -231.452160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.452160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.452160 (E_RNA) where: Base-Base interactions energy: -153.215 where: short stacking energy: -59.869 Base-Backbone interact. energy: 0.085 local terms energy: -78.322401 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -154.169028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.169028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.169028 (E_RNA) where: Base-Base interactions energy: -87.740 where: short stacking energy: -51.633 Base-Backbone interact. energy: -0.896 local terms energy: -65.533168 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -100.249111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.249111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.249111 (E_RNA) where: Base-Base interactions energy: -41.063 where: short stacking energy: -37.780 Base-Backbone interact. energy: -0.142 local terms energy: -59.045047 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -9.873 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: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -100.261156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.261156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.261156 (E_RNA) where: Base-Base interactions energy: -38.364 where: short stacking energy: -29.099 Base-Backbone interact. energy: -0.143 local terms energy: -61.753934 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -6.590 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: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -83.187103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.187103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.187103 (E_RNA) where: Base-Base interactions energy: -29.395 where: short stacking energy: -29.222 Base-Backbone interact. energy: -0.111 local terms energy: -53.681464 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -84.784807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.784807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.784807 (E_RNA) where: Base-Base interactions energy: -30.483 where: short stacking energy: -28.288 Base-Backbone interact. energy: -0.187 local terms energy: -54.115523 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -76.649524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.649524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.649524 (E_RNA) where: Base-Base interactions energy: -28.329 where: short stacking energy: -20.125 Base-Backbone interact. energy: -1.222 local terms energy: -47.097941 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: 0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -260.723827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.723827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.723827 (E_RNA) where: Base-Base interactions energy: -177.996 where: short stacking energy: -57.865 Base-Backbone interact. energy: -1.010 local terms energy: -81.717433 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -17.495 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: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -258.152385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.152385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.152385 (E_RNA) where: Base-Base interactions energy: -178.582 where: short stacking energy: -64.796 Base-Backbone interact. energy: -0.063 local terms energy: -79.506726 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -216.727545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.727545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.727545 (E_RNA) where: Base-Base interactions energy: -134.838 where: short stacking energy: -55.853 Base-Backbone interact. energy: -0.641 local terms energy: -81.248551 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -13.526 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: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -216.490978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.490978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.490978 (E_RNA) where: Base-Base interactions energy: -137.622 where: short stacking energy: -46.437 Base-Backbone interact. energy: -0.716 local terms energy: -78.153156 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -21.112 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: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -150.737057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.737057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.737057 (E_RNA) where: Base-Base interactions energy: -83.534 where: short stacking energy: -44.035 Base-Backbone interact. energy: -0.777 local terms energy: -66.425556 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -7.014 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -113.911048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.911048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.911048 (E_RNA) where: Base-Base interactions energy: -43.757 where: short stacking energy: -42.337 Base-Backbone interact. energy: -0.076 local terms energy: -70.078680 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -114.387573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.387573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.387573 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.124 local terms energy: -61.315727 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -97.849784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.849784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.849784 (E_RNA) where: Base-Base interactions energy: -32.242 where: short stacking energy: -32.242 Base-Backbone interact. energy: -0.056 local terms energy: -65.551630 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -8.570 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: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -84.653238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.653238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.653238 (E_RNA) where: Base-Base interactions energy: -31.347 where: short stacking energy: -31.347 Base-Backbone interact. energy: 1.580 local terms energy: -54.886189 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -8.319 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: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -82.730629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.730629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.730629 (E_RNA) where: Base-Base interactions energy: -24.946 where: short stacking energy: -24.843 Base-Backbone interact. energy: -0.125 local terms energy: -57.659513 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -264.300880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.300880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.300880 (E_RNA) where: Base-Base interactions energy: -177.295 where: short stacking energy: -55.513 Base-Backbone interact. energy: -1.973 local terms energy: -85.032800 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -260.776654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.776654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.776654 (E_RNA) where: Base-Base interactions energy: -182.802 where: short stacking energy: -65.266 Base-Backbone interact. energy: -0.552 local terms energy: -77.422926 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -211.204986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.204986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.204986 (E_RNA) where: Base-Base interactions energy: -133.928 where: short stacking energy: -51.245 Base-Backbone interact. energy: -0.458 local terms energy: -76.818840 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -181.908774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.908774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.908774 (E_RNA) where: Base-Base interactions energy: -103.459 where: short stacking energy: -63.311 Base-Backbone interact. energy: -1.226 local terms energy: -77.224731 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -9.856 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: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -151.559924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.559924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.559924 (E_RNA) where: Base-Base interactions energy: -93.063 where: short stacking energy: -56.238 Base-Backbone interact. energy: -0.170 local terms energy: -58.326237 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -116.381144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.381144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.381144 (E_RNA) where: Base-Base interactions energy: -62.155 where: short stacking energy: -28.362 Base-Backbone interact. energy: -0.419 local terms energy: -53.806962 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: 1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -97.228130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.228130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.228130 (E_RNA) where: Base-Base interactions energy: -48.574 where: short stacking energy: -30.151 Base-Backbone interact. energy: -0.448 local terms energy: -48.205657 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -103.493173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.493173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.493173 (E_RNA) where: Base-Base interactions energy: -39.220 where: short stacking energy: -38.821 Base-Backbone interact. energy: -0.864 local terms energy: -63.408792 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -83.724339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.724339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.724339 (E_RNA) where: Base-Base interactions energy: -27.961 where: short stacking energy: -20.482 Base-Backbone interact. energy: 0.411 local terms energy: -56.173638 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -5.174 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: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -80.413061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.413061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.413061 (E_RNA) where: Base-Base interactions energy: -33.647 where: short stacking energy: -32.566 Base-Backbone interact. energy: -0.272 local terms energy: -46.493705 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: 0.321 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -261.466601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.466601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.466601 (E_RNA) where: Base-Base interactions energy: -186.141 where: short stacking energy: -63.459 Base-Backbone interact. energy: -0.220 local terms energy: -75.105536 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -224.492545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.492545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.492545 (E_RNA) where: Base-Base interactions energy: -142.243 where: short stacking energy: -65.107 Base-Backbone interact. energy: -0.581 local terms energy: -81.667861 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -22.213 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: 481 Temperature: 1.000000 Total energy: -254.894588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.894588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.894588 (E_RNA) where: Base-Base interactions energy: -180.444 where: short stacking energy: -58.100 Base-Backbone interact. energy: 0.183 local terms energy: -74.633538 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -174.278539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.278539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.278539 (E_RNA) where: Base-Base interactions energy: -97.427 where: short stacking energy: -63.082 Base-Backbone interact. energy: -0.398 local terms energy: -76.453159 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -13.230 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -160.744787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.744787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.744787 (E_RNA) where: Base-Base interactions energy: -94.561 where: short stacking energy: -42.092 Base-Backbone interact. energy: -1.088 local terms energy: -65.095687 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -8.355 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: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -101.023984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.023984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.023984 (E_RNA) where: Base-Base interactions energy: -35.468 where: short stacking energy: -31.517 Base-Backbone interact. energy: -0.952 local terms energy: -64.604683 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -97.100683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.100683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.100683 (E_RNA) where: Base-Base interactions energy: -34.718 where: short stacking energy: -34.718 Base-Backbone interact. energy: -0.068 local terms energy: -62.314679 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -101.634181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.634181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.634181 (E_RNA) where: Base-Base interactions energy: -30.854 where: short stacking energy: -27.993 Base-Backbone interact. energy: -0.041 local terms energy: -70.739877 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -9.708 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: 481 Temperature: 1.300000 Total energy: -87.865229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.865229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.865229 (E_RNA) where: Base-Base interactions energy: -39.118 where: short stacking energy: -21.518 Base-Backbone interact. energy: -0.513 local terms energy: -48.234533 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -9.649 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: 1.778 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: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -92.477238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.477238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.477238 (E_RNA) where: Base-Base interactions energy: -39.977 where: short stacking energy: -32.580 Base-Backbone interact. energy: -0.068 local terms energy: -52.432689 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -7.383 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -263.903716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.903716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.903716 (E_RNA) where: Base-Base interactions energy: -189.268 where: short stacking energy: -64.997 Base-Backbone interact. energy: -0.341 local terms energy: -74.295033 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -21.709 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: 482 Temperature: 0.950000 Total energy: -226.783088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.783088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.783088 (E_RNA) where: Base-Base interactions energy: -151.909 where: short stacking energy: -73.507 Base-Backbone interact. energy: -0.438 local terms energy: -74.435814 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -22.593 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: 482 Temperature: 1.000000 Total energy: -260.219685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.219685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.219685 (E_RNA) where: Base-Base interactions energy: -178.335 where: short stacking energy: -58.362 Base-Backbone interact. energy: -0.593 local terms energy: -81.292516 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -23.616 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: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -186.672230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.672230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.672230 (E_RNA) where: Base-Base interactions energy: -110.594 where: short stacking energy: -61.077 Base-Backbone interact. energy: 0.355 local terms energy: -76.433008 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -157.157760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.157760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.157760 (E_RNA) where: Base-Base interactions energy: -93.673 where: short stacking energy: -41.598 Base-Backbone interact. energy: -0.339 local terms energy: -63.145877 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -6.134 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: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -106.253543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.253543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.253543 (E_RNA) where: Base-Base interactions energy: -46.099 where: short stacking energy: -46.099 Base-Backbone interact. energy: -0.073 local terms energy: -60.081928 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -6.686 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: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -97.090782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.090782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.090782 (E_RNA) where: Base-Base interactions energy: -34.702 where: short stacking energy: -28.777 Base-Backbone interact. energy: -0.249 local terms energy: -62.140508 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -103.405776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.405776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.405776 (E_RNA) where: Base-Base interactions energy: -53.430 where: short stacking energy: -41.647 Base-Backbone interact. energy: -0.102 local terms energy: -49.873787 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -6.236 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -89.426920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.426920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.426920 (E_RNA) where: Base-Base interactions energy: -27.176 where: short stacking energy: -21.204 Base-Backbone interact. energy: -0.067 local terms energy: -62.184780 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -83.660026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.660026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.660026 (E_RNA) where: Base-Base interactions energy: -31.893 where: short stacking energy: -26.381 Base-Backbone interact. energy: -0.627 local terms energy: -51.140220 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -6.054 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: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -259.406756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.406756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.406756 (E_RNA) where: Base-Base interactions energy: -175.033 where: short stacking energy: -61.098 Base-Backbone interact. energy: -0.245 local terms energy: -84.128635 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -20.869 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: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -267.300070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.300070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.300070 (E_RNA) where: Base-Base interactions energy: -189.264 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.519 local terms energy: -77.516712 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -18.732 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: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -219.507214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.507214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.507214 (E_RNA) where: Base-Base interactions energy: -136.316 where: short stacking energy: -56.320 Base-Backbone interact. energy: 1.024 local terms energy: -84.215350 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -19.622 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: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -199.758383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.758383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.758383 (E_RNA) where: Base-Base interactions energy: -116.741 where: short stacking energy: -60.948 Base-Backbone interact. energy: 0.485 local terms energy: -83.502061 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -157.216220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.216220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.216220 (E_RNA) where: Base-Base interactions energy: -102.675 where: short stacking energy: -44.978 Base-Backbone interact. energy: 0.287 local terms energy: -54.828333 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -95.926584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.926584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.926584 (E_RNA) where: Base-Base interactions energy: -30.525 where: short stacking energy: -30.525 Base-Backbone interact. energy: -0.500 local terms energy: -64.901723 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -113.386597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.386597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.386597 (E_RNA) where: Base-Base interactions energy: -49.568 where: short stacking energy: -36.252 Base-Backbone interact. energy: -0.353 local terms energy: -63.465646 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -11.680 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -10.482 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: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -87.369847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.369847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.369847 (E_RNA) where: Base-Base interactions energy: -35.806 where: short stacking energy: -35.806 Base-Backbone interact. energy: -0.679 local terms energy: -50.884200 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -92.627378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.627378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.627378 (E_RNA) where: Base-Base interactions energy: -25.304 where: short stacking energy: -25.304 Base-Backbone interact. energy: -0.158 local terms energy: -67.165517 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -74.623562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.623562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.623562 (E_RNA) where: Base-Base interactions energy: -28.860 where: short stacking energy: -13.740 Base-Backbone interact. energy: -1.471 local terms energy: -44.293326 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: 1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -263.133503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.133503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.133503 (E_RNA) where: Base-Base interactions energy: -181.701 where: short stacking energy: -63.866 Base-Backbone interact. energy: -0.194 local terms energy: -81.238383 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -8.003 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: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -256.832583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.832583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.832583 (E_RNA) where: Base-Base interactions energy: -180.102 where: short stacking energy: -63.934 Base-Backbone interact. energy: -1.507 local terms energy: -75.223405 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -231.101912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.101912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.101912 (E_RNA) where: Base-Base interactions energy: -141.928 where: short stacking energy: -64.520 Base-Backbone interact. energy: -0.602 local terms energy: -88.571784 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -20.557 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -201.572149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.572149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.572149 (E_RNA) where: Base-Base interactions energy: -118.758 where: short stacking energy: -64.008 Base-Backbone interact. energy: -0.005 local terms energy: -82.808985 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -164.152031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.152031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.152031 (E_RNA) where: Base-Base interactions energy: -83.642 where: short stacking energy: -51.056 Base-Backbone interact. energy: -1.193 local terms energy: -79.316589 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -13.062 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: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -118.602190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.602190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.602190 (E_RNA) where: Base-Base interactions energy: -45.456 where: short stacking energy: -40.932 Base-Backbone interact. energy: -0.587 local terms energy: -72.559306 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -11.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -108.226970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.226970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.226970 (E_RNA) where: Base-Base interactions energy: -46.321 where: short stacking energy: -30.724 Base-Backbone interact. energy: 0.561 local terms energy: -62.467018 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -2.557 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: 484 Temperature: 1.250000 Total energy: -97.070306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.070306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.070306 (E_RNA) where: Base-Base interactions energy: -43.088 where: short stacking energy: -20.674 Base-Backbone interact. energy: -0.236 local terms energy: -53.746506 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -10.195 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: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -81.311001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.311001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.311001 (E_RNA) where: Base-Base interactions energy: -23.561 where: short stacking energy: -16.757 Base-Backbone interact. energy: -0.316 local terms energy: -57.433797 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -10.317 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -89.442391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.442391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.442391 (E_RNA) where: Base-Base interactions energy: -41.588 where: short stacking energy: -22.833 Base-Backbone interact. energy: -0.197 local terms energy: -47.657200 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: 4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -265.009628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.009628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.009628 (E_RNA) where: Base-Base interactions energy: -186.209 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.246 local terms energy: -78.554262 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -20.511 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: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -254.808379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.808379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.808379 (E_RNA) where: Base-Base interactions energy: -185.735 where: short stacking energy: -67.681 Base-Backbone interact. energy: -1.860 local terms energy: -67.213606 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -5.846 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -233.238165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.238165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.238165 (E_RNA) where: Base-Base interactions energy: -146.817 where: short stacking energy: -65.359 Base-Backbone interact. energy: -0.491 local terms energy: -85.931096 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -170.267435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.267435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.267435 (E_RNA) where: Base-Base interactions energy: -98.449 where: short stacking energy: -49.562 Base-Backbone interact. energy: -1.277 local terms energy: -70.541402 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -9.172 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -187.203155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.203155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.203155 (E_RNA) where: Base-Base interactions energy: -112.539 where: short stacking energy: -48.628 Base-Backbone interact. energy: -0.854 local terms energy: -73.809329 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -96.245931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.245931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.245931 (E_RNA) where: Base-Base interactions energy: -36.576 where: short stacking energy: -36.576 Base-Backbone interact. energy: -0.154 local terms energy: -59.516271 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -8.049 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: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -105.316339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.316339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.316339 (E_RNA) where: Base-Base interactions energy: -35.833 where: short stacking energy: -30.171 Base-Backbone interact. energy: -0.175 local terms energy: -69.307975 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -16.064 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: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -91.169229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.169229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.169229 (E_RNA) where: Base-Base interactions energy: -29.278 where: short stacking energy: -29.278 Base-Backbone interact. energy: -0.736 local terms energy: -61.155546 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -87.691228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.691228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.691228 (E_RNA) where: Base-Base interactions energy: -33.334 where: short stacking energy: -26.373 Base-Backbone interact. energy: -0.165 local terms energy: -54.192110 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -1.196 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: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -95.174146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.174146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.174146 (E_RNA) where: Base-Base interactions energy: -28.362 where: short stacking energy: -28.362 Base-Backbone interact. energy: -1.152 local terms energy: -65.660121 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -8.914 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: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -255.935495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.935495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.935495 (E_RNA) where: Base-Base interactions energy: -178.009 where: short stacking energy: -64.111 Base-Backbone interact. energy: -0.168 local terms energy: -77.758795 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -18.678 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: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -250.195870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.195870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.195870 (E_RNA) where: Base-Base interactions energy: -183.496 where: short stacking energy: -68.318 Base-Backbone interact. energy: -0.085 local terms energy: -66.614358 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -8.594 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: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -186.778432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.778432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.778432 (E_RNA) where: Base-Base interactions energy: -111.350 where: short stacking energy: -54.962 Base-Backbone interact. energy: -1.586 local terms energy: -73.843145 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -208.458532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.458532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.458532 (E_RNA) where: Base-Base interactions energy: -134.002 where: short stacking energy: -51.878 Base-Backbone interact. energy: -0.193 local terms energy: -74.264083 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -174.250963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.250963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.250963 (E_RNA) where: Base-Base interactions energy: -102.427 where: short stacking energy: -50.252 Base-Backbone interact. energy: -0.293 local terms energy: -71.531462 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -13.436 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: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -113.786814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.786814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.786814 (E_RNA) where: Base-Base interactions energy: -43.822 where: short stacking energy: -43.822 Base-Backbone interact. energy: -0.227 local terms energy: -69.738045 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -99.716424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.716424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.716424 (E_RNA) where: Base-Base interactions energy: -46.184 where: short stacking energy: -32.091 Base-Backbone interact. energy: -0.012 local terms energy: -53.520132 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -2.825 tors. eta vs tors. theta energy: -11.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -108.575695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.575695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.575695 (E_RNA) where: Base-Base interactions energy: -49.452 where: short stacking energy: -28.452 Base-Backbone interact. energy: 0.435 local terms energy: -59.559476 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -79.655210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.655210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.655210 (E_RNA) where: Base-Base interactions energy: -31.696 where: short stacking energy: -29.218 Base-Backbone interact. energy: -0.052 local terms energy: -47.908067 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -85.116298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.116298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.116298 (E_RNA) where: Base-Base interactions energy: -30.577 where: short stacking energy: -22.675 Base-Backbone interact. energy: 0.444 local terms energy: -54.983281 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -264.785140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.785140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.785140 (E_RNA) where: Base-Base interactions energy: -187.547 where: short stacking energy: -69.880 Base-Backbone interact. energy: 0.796 local terms energy: -78.034323 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -19.873 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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -222.107311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.107311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.107311 (E_RNA) where: Base-Base interactions energy: -146.352 where: short stacking energy: -49.422 Base-Backbone interact. energy: -0.860 local terms energy: -74.895599 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -14.591 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -254.780040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.780040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.780040 (E_RNA) where: Base-Base interactions energy: -176.843 where: short stacking energy: -61.492 Base-Backbone interact. energy: -0.602 local terms energy: -77.335073 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -10.847 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: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -219.360666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.360666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.360666 (E_RNA) where: Base-Base interactions energy: -146.331 where: short stacking energy: -59.152 Base-Backbone interact. energy: -0.904 local terms energy: -72.125472 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -16.056 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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -181.417932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.417932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.417932 (E_RNA) where: Base-Base interactions energy: -102.644 where: short stacking energy: -57.220 Base-Backbone interact. energy: -0.745 local terms energy: -78.029000 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -106.261774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.261774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.261774 (E_RNA) where: Base-Base interactions energy: -40.315 where: short stacking energy: -31.480 Base-Backbone interact. energy: 3.268 local terms energy: -69.215055 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -94.324278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.324278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.324278 (E_RNA) where: Base-Base interactions energy: -40.528 where: short stacking energy: -33.099 Base-Backbone interact. energy: -0.148 local terms energy: -53.647360 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -95.769400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.769400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.769400 (E_RNA) where: Base-Base interactions energy: -41.839 where: short stacking energy: -36.564 Base-Backbone interact. energy: -0.315 local terms energy: -53.615663 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -4.314 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: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -84.907773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.907773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.907773 (E_RNA) where: Base-Base interactions energy: -26.173 where: short stacking energy: -25.628 Base-Backbone interact. energy: -0.061 local terms energy: -58.674005 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -2.912 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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -83.860219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.860219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.860219 (E_RNA) where: Base-Base interactions energy: -29.429 where: short stacking energy: -21.622 Base-Backbone interact. energy: 1.795 local terms energy: -56.226270 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: 2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -272.206183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.206183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.206183 (E_RNA) where: Base-Base interactions energy: -193.140 where: short stacking energy: -64.874 Base-Backbone interact. energy: -0.878 local terms energy: -78.188046 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -4.154 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: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -218.980364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.980364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.980364 (E_RNA) where: Base-Base interactions energy: -155.857 where: short stacking energy: -57.416 Base-Backbone interact. energy: 0.067 local terms energy: -63.189648 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -219.199669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.199669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.199669 (E_RNA) where: Base-Base interactions energy: -142.854 where: short stacking energy: -59.151 Base-Backbone interact. energy: -0.879 local terms energy: -75.466372 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -242.504571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.504571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.504571 (E_RNA) where: Base-Base interactions energy: -166.453 where: short stacking energy: -58.347 Base-Backbone interact. energy: 0.359 local terms energy: -76.410586 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -183.759282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.759282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.759282 (E_RNA) where: Base-Base interactions energy: -106.576 where: short stacking energy: -58.848 Base-Backbone interact. energy: -0.324 local terms energy: -76.858840 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -97.301900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.301900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.301900 (E_RNA) where: Base-Base interactions energy: -38.609 where: short stacking energy: -36.217 Base-Backbone interact. energy: -0.063 local terms energy: -58.629365 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -4.184 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: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -98.806757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.806757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.806757 (E_RNA) where: Base-Base interactions energy: -41.602 where: short stacking energy: -36.831 Base-Backbone interact. energy: -0.033 local terms energy: -57.171655 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -102.551708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.551708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.551708 (E_RNA) where: Base-Base interactions energy: -38.952 where: short stacking energy: -38.398 Base-Backbone interact. energy: -0.972 local terms energy: -62.627497 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -9.898 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: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -91.843678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.843678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.843678 (E_RNA) where: Base-Base interactions energy: -40.252 where: short stacking energy: -30.875 Base-Backbone interact. energy: -0.344 local terms energy: -51.247752 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: 2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -80.348185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.348185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.348185 (E_RNA) where: Base-Base interactions energy: -25.614 where: short stacking energy: -22.184 Base-Backbone interact. energy: -0.172 local terms energy: -54.562074 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -8.632 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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -258.549545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.549545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.549545 (E_RNA) where: Base-Base interactions energy: -177.909 where: short stacking energy: -60.137 Base-Backbone interact. energy: -0.180 local terms energy: -80.460576 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -233.691411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.691411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.691411 (E_RNA) where: Base-Base interactions energy: -151.594 where: short stacking energy: -57.342 Base-Backbone interact. energy: -0.371 local terms energy: -81.725680 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -14.475 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: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -189.878985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.878985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.878985 (E_RNA) where: Base-Base interactions energy: -123.384 where: short stacking energy: -49.707 Base-Backbone interact. energy: 0.222 local terms energy: -66.717165 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -8.311 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: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -247.303594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.303594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.303594 (E_RNA) where: Base-Base interactions energy: -171.548 where: short stacking energy: -62.042 Base-Backbone interact. energy: -0.117 local terms energy: -75.638004 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -18.355 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: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -162.392760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.392760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.392760 (E_RNA) where: Base-Base interactions energy: -89.536 where: short stacking energy: -46.129 Base-Backbone interact. energy: -0.341 local terms energy: -72.516220 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -90.498159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.498159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.498159 (E_RNA) where: Base-Base interactions energy: -27.179 where: short stacking energy: -19.533 Base-Backbone interact. energy: -0.287 local terms energy: -63.032576 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -104.436303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.436303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.436303 (E_RNA) where: Base-Base interactions energy: -46.354 where: short stacking energy: -46.354 Base-Backbone interact. energy: -0.189 local terms energy: -57.893743 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -8.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -90.475487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.475487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.475487 (E_RNA) where: Base-Base interactions energy: -35.683 where: short stacking energy: -27.530 Base-Backbone interact. energy: -0.241 local terms energy: -54.551882 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -4.918 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -100.836930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.836930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.836930 (E_RNA) where: Base-Base interactions energy: -39.544 where: short stacking energy: -37.732 Base-Backbone interact. energy: -0.021 local terms energy: -61.272022 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -79.009188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.009188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.009188 (E_RNA) where: Base-Base interactions energy: -30.269 where: short stacking energy: -22.473 Base-Backbone interact. energy: -0.304 local terms energy: -48.436773 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -4.771 flat angles P-C4'-P energy: -2.457 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: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -268.972132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.972132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.972132 (E_RNA) where: Base-Base interactions energy: -192.292 where: short stacking energy: -68.679 Base-Backbone interact. energy: -0.759 local terms energy: -75.920796 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -231.398581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.398581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.398581 (E_RNA) where: Base-Base interactions energy: -152.423 where: short stacking energy: -67.877 Base-Backbone interact. energy: -2.265 local terms energy: -76.710801 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -19.603 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: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -249.869586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.869586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.869586 (E_RNA) where: Base-Base interactions energy: -174.661 where: short stacking energy: -62.932 Base-Backbone interact. energy: -1.371 local terms energy: -73.837538 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -14.792 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: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -170.375939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.375939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.375939 (E_RNA) where: Base-Base interactions energy: -106.933 where: short stacking energy: -49.815 Base-Backbone interact. energy: -0.127 local terms energy: -63.316221 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -11.223 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: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -175.177526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.177526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.177526 (E_RNA) where: Base-Base interactions energy: -101.698 where: short stacking energy: -46.808 Base-Backbone interact. energy: -0.389 local terms energy: -73.089974 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -100.373985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.373985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.373985 (E_RNA) where: Base-Base interactions energy: -35.701 where: short stacking energy: -36.001 Base-Backbone interact. energy: -0.058 local terms energy: -64.615758 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -2.616 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: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -95.342462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.342462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.342462 (E_RNA) where: Base-Base interactions energy: -37.170 where: short stacking energy: -27.453 Base-Backbone interact. energy: -0.337 local terms energy: -57.835172 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: 2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -95.105639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.105639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.105639 (E_RNA) where: Base-Base interactions energy: -42.697 where: short stacking energy: -35.419 Base-Backbone interact. energy: -0.192 local terms energy: -52.216633 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -9.409 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: 490 Temperature: 1.300000 Total energy: -93.046919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.046919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.046919 (E_RNA) where: Base-Base interactions energy: -33.468 where: short stacking energy: -28.785 Base-Backbone interact. energy: -0.427 local terms energy: -59.151903 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -94.013532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.013532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.013532 (E_RNA) where: Base-Base interactions energy: -38.041 where: short stacking energy: -25.136 Base-Backbone interact. energy: 1.139 local terms energy: -57.111093 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -263.997019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.997019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.997019 (E_RNA) where: Base-Base interactions energy: -186.289 where: short stacking energy: -70.269 Base-Backbone interact. energy: -0.353 local terms energy: -77.354719 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -3.736 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -248.513652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.513652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.513652 (E_RNA) where: Base-Base interactions energy: -167.758 where: short stacking energy: -52.129 Base-Backbone interact. energy: -0.124 local terms energy: -80.631550 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -14.076 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: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -224.331308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.331308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.331308 (E_RNA) where: Base-Base interactions energy: -150.009 where: short stacking energy: -58.228 Base-Backbone interact. energy: -0.289 local terms energy: -74.033213 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -181.365659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.365659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.365659 (E_RNA) where: Base-Base interactions energy: -117.264 where: short stacking energy: -49.815 Base-Backbone interact. energy: -0.334 local terms energy: -63.767209 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -11.156 flat angles P-C4'-P energy: -10.536 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: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -175.850733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.850733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.850733 (E_RNA) where: Base-Base interactions energy: -95.441 where: short stacking energy: -54.062 Base-Backbone interact. energy: -0.173 local terms energy: -80.236354 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -95.815402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.815402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.815402 (E_RNA) where: Base-Base interactions energy: -47.631 where: short stacking energy: -25.202 Base-Backbone interact. energy: 0.758 local terms energy: -48.942388 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: 0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -96.760873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.760873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.760873 (E_RNA) where: Base-Base interactions energy: -41.298 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.202 local terms energy: -55.260318 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -138.623095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.623095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.623095 (E_RNA) where: Base-Base interactions energy: -74.968 where: short stacking energy: -45.363 Base-Backbone interact. energy: -0.372 local terms energy: -63.282711 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -90.515170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.515170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.515170 (E_RNA) where: Base-Base interactions energy: -28.486 where: short stacking energy: -22.831 Base-Backbone interact. energy: -0.242 local terms energy: -61.787010 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -84.096685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.096685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.096685 (E_RNA) where: Base-Base interactions energy: -39.557 where: short stacking energy: -20.709 Base-Backbone interact. energy: -0.970 local terms energy: -43.569496 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -1.368 tors. eta vs tors. theta energy: 4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -257.567593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.567593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.567593 (E_RNA) where: Base-Base interactions energy: -183.450 where: short stacking energy: -63.517 Base-Backbone interact. energy: -2.177 local terms energy: -71.941327 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -258.142962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.142962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.142962 (E_RNA) where: Base-Base interactions energy: -182.666 where: short stacking energy: -62.245 Base-Backbone interact. energy: -0.682 local terms energy: -74.794474 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -230.940549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.940549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.940549 (E_RNA) where: Base-Base interactions energy: -153.587 where: short stacking energy: -58.735 Base-Backbone interact. energy: -0.270 local terms energy: -77.082927 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -11.182 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: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -185.120122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.120122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.120122 (E_RNA) where: Base-Base interactions energy: -110.150 where: short stacking energy: -56.122 Base-Backbone interact. energy: 1.469 local terms energy: -76.438332 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -7.433 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: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -185.258756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.258756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.258756 (E_RNA) where: Base-Base interactions energy: -119.160 where: short stacking energy: -52.579 Base-Backbone interact. energy: 0.025 local terms energy: -66.123731 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -14.919 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: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -106.386754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.386754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.386754 (E_RNA) where: Base-Base interactions energy: -33.004 where: short stacking energy: -28.387 Base-Backbone interact. energy: -0.164 local terms energy: -73.218889 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -149.710243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.710243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.710243 (E_RNA) where: Base-Base interactions energy: -84.197 where: short stacking energy: -32.916 Base-Backbone interact. energy: -1.222 local terms energy: -64.291710 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -5.866 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: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -97.030100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.030100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.030100 (E_RNA) where: Base-Base interactions energy: -32.593 where: short stacking energy: -29.049 Base-Backbone interact. energy: -0.219 local terms energy: -64.218137 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -5.411 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: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -81.657693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.657693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.657693 (E_RNA) where: Base-Base interactions energy: -32.555 where: short stacking energy: -25.534 Base-Backbone interact. energy: -0.043 local terms energy: -49.059520 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -91.537641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.537641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.537641 (E_RNA) where: Base-Base interactions energy: -33.142 where: short stacking energy: -31.724 Base-Backbone interact. energy: -0.033 local terms energy: -58.362880 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -268.459750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.459750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.459750 (E_RNA) where: Base-Base interactions energy: -188.120 where: short stacking energy: -68.750 Base-Backbone interact. energy: -0.476 local terms energy: -79.863109 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -256.071107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.071107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.071107 (E_RNA) where: Base-Base interactions energy: -179.710 where: short stacking energy: -62.078 Base-Backbone interact. energy: -0.734 local terms energy: -75.627755 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -224.458622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.458622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.458622 (E_RNA) where: Base-Base interactions energy: -144.852 where: short stacking energy: -61.333 Base-Backbone interact. energy: 2.245 local terms energy: -81.851430 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -13.334 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: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -176.345737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.345737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.345737 (E_RNA) where: Base-Base interactions energy: -108.197 where: short stacking energy: -48.054 Base-Backbone interact. energy: -0.614 local terms energy: -67.534246 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -13.859 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: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -159.743227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.743227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.743227 (E_RNA) where: Base-Base interactions energy: -98.367 where: short stacking energy: -44.397 Base-Backbone interact. energy: -0.133 local terms energy: -61.243766 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -159.351273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.351273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.351273 (E_RNA) where: Base-Base interactions energy: -89.085 where: short stacking energy: -57.190 Base-Backbone interact. energy: -0.102 local terms energy: -70.164644 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -89.740682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.740682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.740682 (E_RNA) where: Base-Base interactions energy: -25.290 where: short stacking energy: -23.233 Base-Backbone interact. energy: -0.243 local terms energy: -64.207754 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -5.386 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: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -84.763149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.763149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.763149 (E_RNA) where: Base-Base interactions energy: -40.119 where: short stacking energy: -33.563 Base-Backbone interact. energy: -0.137 local terms energy: -44.507620 where: bonds (distance) C4'-P energy: -6.625 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -79.080888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.080888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.080888 (E_RNA) where: Base-Base interactions energy: -32.407 where: short stacking energy: -32.407 Base-Backbone interact. energy: -0.112 local terms energy: -46.561541 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -9.228 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -1.853 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: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -87.204043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.204043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.204043 (E_RNA) where: Base-Base interactions energy: -33.808 where: short stacking energy: -23.704 Base-Backbone interact. energy: 1.641 local terms energy: -55.037024 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -264.166037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.166037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.166037 (E_RNA) where: Base-Base interactions energy: -193.246 where: short stacking energy: -68.703 Base-Backbone interact. energy: 0.122 local terms energy: -71.041639 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -4.385 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -259.857677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.857677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.857677 (E_RNA) where: Base-Base interactions energy: -189.985 where: short stacking energy: -63.427 Base-Backbone interact. energy: 0.291 local terms energy: -70.162976 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -214.817934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.817934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.817934 (E_RNA) where: Base-Base interactions energy: -150.528 where: short stacking energy: -59.423 Base-Backbone interact. energy: -0.906 local terms energy: -63.383514 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -183.530651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.530651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.530651 (E_RNA) where: Base-Base interactions energy: -111.617 where: short stacking energy: -46.227 Base-Backbone interact. energy: -0.202 local terms energy: -71.711652 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -13.579 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: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -156.073037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.073037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.073037 (E_RNA) where: Base-Base interactions energy: -89.177 where: short stacking energy: -49.895 Base-Backbone interact. energy: -0.141 local terms energy: -66.754868 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -12.754 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: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -150.017768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.017768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.017768 (E_RNA) where: Base-Base interactions energy: -86.584 where: short stacking energy: -46.505 Base-Backbone interact. energy: -0.473 local terms energy: -62.960862 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -94.596521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.596521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.596521 (E_RNA) where: Base-Base interactions energy: -43.276 where: short stacking energy: -29.352 Base-Backbone interact. energy: -0.123 local terms energy: -51.196985 where: bonds (distance) C4'-P energy: -5.918 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -12.019 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: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -87.918095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.918095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.918095 (E_RNA) where: Base-Base interactions energy: -25.613 where: short stacking energy: -23.297 Base-Backbone interact. energy: -0.162 local terms energy: -62.143179 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -114.353285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.353285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.353285 (E_RNA) where: Base-Base interactions energy: -47.861 where: short stacking energy: -36.342 Base-Backbone interact. energy: -0.362 local terms energy: -66.130909 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -86.963776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.963776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.963776 (E_RNA) where: Base-Base interactions energy: -30.155 where: short stacking energy: -26.267 Base-Backbone interact. energy: -0.304 local terms energy: -56.503805 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -262.651435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.651435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.651435 (E_RNA) where: Base-Base interactions energy: -184.899 where: short stacking energy: -66.578 Base-Backbone interact. energy: -0.076 local terms energy: -77.676383 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -224.349430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.349430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.349430 (E_RNA) where: Base-Base interactions energy: -147.168 where: short stacking energy: -62.645 Base-Backbone interact. energy: -0.866 local terms energy: -76.315812 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -255.504788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.504788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.504788 (E_RNA) where: Base-Base interactions energy: -183.562 where: short stacking energy: -70.488 Base-Backbone interact. energy: -1.919 local terms energy: -70.024432 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -19.159 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: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -192.572506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.572506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.572506 (E_RNA) where: Base-Base interactions energy: -112.967 where: short stacking energy: -57.010 Base-Backbone interact. energy: -1.109 local terms energy: -78.496523 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -9.368 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: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -139.585194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.585194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.585194 (E_RNA) where: Base-Base interactions energy: -67.226 where: short stacking energy: -45.704 Base-Backbone interact. energy: -0.056 local terms energy: -72.303169 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -4.904 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: 495 Temperature: 1.150000 Total energy: -103.868022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.868022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.868022 (E_RNA) where: Base-Base interactions energy: -42.842 where: short stacking energy: -42.842 Base-Backbone interact. energy: -0.049 local terms energy: -60.977533 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -156.457578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.457578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.457578 (E_RNA) where: Base-Base interactions energy: -84.959 where: short stacking energy: -49.029 Base-Backbone interact. energy: -0.120 local terms energy: -71.378229 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -111.366541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.366541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.366541 (E_RNA) where: Base-Base interactions energy: -59.291 where: short stacking energy: -40.201 Base-Backbone interact. energy: 2.784 local terms energy: -54.859940 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -91.715602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.715602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.715602 (E_RNA) where: Base-Base interactions energy: -31.784 where: short stacking energy: -25.297 Base-Backbone interact. energy: 0.195 local terms energy: -60.126620 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -88.836908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.836908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.836908 (E_RNA) where: Base-Base interactions energy: -36.159 where: short stacking energy: -33.910 Base-Backbone interact. energy: 0.140 local terms energy: -52.817728 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -11.429 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -255.979634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.979634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.979634 (E_RNA) where: Base-Base interactions energy: -178.529 where: short stacking energy: -63.048 Base-Backbone interact. energy: -0.185 local terms energy: -77.265049 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -8.572 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: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -242.767981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.767981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.767981 (E_RNA) where: Base-Base interactions energy: -156.761 where: short stacking energy: -72.479 Base-Backbone interact. energy: -1.157 local terms energy: -84.850149 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -18.753 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: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -254.415233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.415233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.415233 (E_RNA) where: Base-Base interactions energy: -179.728 where: short stacking energy: -56.577 Base-Backbone interact. energy: -0.711 local terms energy: -73.976818 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -187.799042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.799042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.799042 (E_RNA) where: Base-Base interactions energy: -118.654 where: short stacking energy: -48.286 Base-Backbone interact. energy: -0.460 local terms energy: -68.685599 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -114.108530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.108530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.108530 (E_RNA) where: Base-Base interactions energy: -54.055 where: short stacking energy: -51.736 Base-Backbone interact. energy: -0.170 local terms energy: -59.882697 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -9.315 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: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -134.550658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.550658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.550658 (E_RNA) where: Base-Base interactions energy: -74.263 where: short stacking energy: -40.580 Base-Backbone interact. energy: 1.570 local terms energy: -61.857614 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -140.832386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.832386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.832386 (E_RNA) where: Base-Base interactions energy: -80.027 where: short stacking energy: -43.642 Base-Backbone interact. energy: -0.150 local terms energy: -60.655323 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -92.708546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.708546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.708546 (E_RNA) where: Base-Base interactions energy: -41.108 where: short stacking energy: -25.903 Base-Backbone interact. energy: -0.098 local terms energy: -51.502161 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: 4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -84.981533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.981533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.981533 (E_RNA) where: Base-Base interactions energy: -31.710 where: short stacking energy: -26.389 Base-Backbone interact. energy: 0.226 local terms energy: -53.498011 where: bonds (distance) C4'-P energy: -8.039 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -76.785304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.785304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.785304 (E_RNA) where: Base-Base interactions energy: -36.628 where: short stacking energy: -19.226 Base-Backbone interact. energy: -0.471 local terms energy: -39.686926 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -6.056 flat angles P-C4'-P energy: -6.747 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: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -261.204461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.204461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.204461 (E_RNA) where: Base-Base interactions energy: -174.723 where: short stacking energy: -64.554 Base-Backbone interact. energy: 0.141 local terms energy: -86.622632 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -21.493 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: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -256.295545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.295545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.295545 (E_RNA) where: Base-Base interactions energy: -177.850 where: short stacking energy: -59.418 Base-Backbone interact. energy: -0.557 local terms energy: -77.888504 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -9.401 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: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -231.283780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.283780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.283780 (E_RNA) where: Base-Base interactions energy: -157.170 where: short stacking energy: -60.203 Base-Backbone interact. energy: 0.795 local terms energy: -74.908348 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -194.591358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.591358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.591358 (E_RNA) where: Base-Base interactions energy: -126.041 where: short stacking energy: -53.991 Base-Backbone interact. energy: -0.617 local terms energy: -67.933276 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -12.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -122.324158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.324158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.324158 (E_RNA) where: Base-Base interactions energy: -45.165 where: short stacking energy: -45.165 Base-Backbone interact. energy: -0.026 local terms energy: -77.132990 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -157.083163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.083163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.083163 (E_RNA) where: Base-Base interactions energy: -90.644 where: short stacking energy: -48.750 Base-Backbone interact. energy: 0.238 local terms energy: -66.677494 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -94.495154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.495154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.495154 (E_RNA) where: Base-Base interactions energy: -29.968 where: short stacking energy: -27.907 Base-Backbone interact. energy: -1.251 local terms energy: -63.275916 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -7.932 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: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -98.287865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.287865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.287865 (E_RNA) where: Base-Base interactions energy: -38.320 where: short stacking energy: -36.849 Base-Backbone interact. energy: -0.098 local terms energy: -59.869707 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -84.193510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.193510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.193510 (E_RNA) where: Base-Base interactions energy: -25.370 where: short stacking energy: -24.018 Base-Backbone interact. energy: -0.344 local terms energy: -58.480250 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -11.309 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -1.533 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: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -95.458843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.458843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.458843 (E_RNA) where: Base-Base interactions energy: -35.773 where: short stacking energy: -31.241 Base-Backbone interact. energy: -0.281 local terms energy: -59.405268 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -259.231393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.231393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.231393 (E_RNA) where: Base-Base interactions energy: -183.301 where: short stacking energy: -59.691 Base-Backbone interact. energy: -0.629 local terms energy: -75.301474 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -250.325185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.325185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.325185 (E_RNA) where: Base-Base interactions energy: -183.767 where: short stacking energy: -60.857 Base-Backbone interact. energy: -0.134 local terms energy: -66.424509 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -3.804 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -226.040832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.040832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.040832 (E_RNA) where: Base-Base interactions energy: -147.500 where: short stacking energy: -57.470 Base-Backbone interact. energy: -0.904 local terms energy: -77.636736 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -8.574 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -194.740765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.740765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.740765 (E_RNA) where: Base-Base interactions energy: -122.708 where: short stacking energy: -51.342 Base-Backbone interact. energy: -0.100 local terms energy: -71.932074 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -15.516 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: 498 Temperature: 1.100000 Total energy: -160.771639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.771639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.771639 (E_RNA) where: Base-Base interactions energy: -92.304 where: short stacking energy: -49.610 Base-Backbone interact. energy: -1.600 local terms energy: -66.868218 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -100.078956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.078956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.078956 (E_RNA) where: Base-Base interactions energy: -31.041 where: short stacking energy: -27.667 Base-Backbone interact. energy: -0.176 local terms energy: -68.861751 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -95.534346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.534346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.534346 (E_RNA) where: Base-Base interactions energy: -46.033 where: short stacking energy: -30.869 Base-Backbone interact. energy: -0.102 local terms energy: -49.399497 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -9.380 flat angles P-C4'-P energy: -11.583 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -94.553487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.553487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.553487 (E_RNA) where: Base-Base interactions energy: -40.535 where: short stacking energy: -27.377 Base-Backbone interact. energy: -0.024 local terms energy: -53.994620 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -87.104279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.104279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.104279 (E_RNA) where: Base-Base interactions energy: -33.469 where: short stacking energy: -32.546 Base-Backbone interact. energy: 1.038 local terms energy: -54.673200 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -8.429 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -87.038477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.038477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.038477 (E_RNA) where: Base-Base interactions energy: -36.220 where: short stacking energy: -20.714 Base-Backbone interact. energy: -0.206 local terms energy: -50.611979 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -4.149 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: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -264.817191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.817191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.817191 (E_RNA) where: Base-Base interactions energy: -182.569 where: short stacking energy: -59.165 Base-Backbone interact. energy: -2.330 local terms energy: -79.918933 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -213.948571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.948571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.948571 (E_RNA) where: Base-Base interactions energy: -133.961 where: short stacking energy: -60.877 Base-Backbone interact. energy: -1.076 local terms energy: -78.911908 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -254.086933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.086933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.086933 (E_RNA) where: Base-Base interactions energy: -174.360 where: short stacking energy: -65.074 Base-Backbone interact. energy: -0.801 local terms energy: -78.926078 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -16.714 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: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -210.897213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.897213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.897213 (E_RNA) where: Base-Base interactions energy: -129.070 where: short stacking energy: -63.899 Base-Backbone interact. energy: -0.175 local terms energy: -81.652722 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -161.146083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.146083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.146083 (E_RNA) where: Base-Base interactions energy: -96.505 where: short stacking energy: -49.783 Base-Backbone interact. energy: -0.260 local terms energy: -64.380830 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -6.376 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: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -100.962971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.962971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.962971 (E_RNA) where: Base-Base interactions energy: -36.197 where: short stacking energy: -32.267 Base-Backbone interact. energy: -0.070 local terms energy: -64.696576 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -97.080835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.080835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.080835 (E_RNA) where: Base-Base interactions energy: -35.472 where: short stacking energy: -34.308 Base-Backbone interact. energy: -0.055 local terms energy: -61.553222 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -9.666 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: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -98.357746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.357746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.357746 (E_RNA) where: Base-Base interactions energy: -38.199 where: short stacking energy: -26.614 Base-Backbone interact. energy: -0.158 local terms energy: -60.001062 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -1.618 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: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -87.710530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.710530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.710530 (E_RNA) where: Base-Base interactions energy: -35.504 where: short stacking energy: -28.192 Base-Backbone interact. energy: 2.022 local terms energy: -54.229424 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -90.117123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.117123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.117123 (E_RNA) where: Base-Base interactions energy: -28.386 where: short stacking energy: -28.386 Base-Backbone interact. energy: -0.155 local terms energy: -61.575532 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -271.522594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.522594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.522594 (E_RNA) where: Base-Base interactions energy: -189.269 where: short stacking energy: -60.623 Base-Backbone interact. energy: -0.535 local terms energy: -81.718560 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -233.791915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.791915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.791915 (E_RNA) where: Base-Base interactions energy: -155.865 where: short stacking energy: -68.034 Base-Backbone interact. energy: -0.539 local terms energy: -77.388343 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -253.433565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.433565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.433565 (E_RNA) where: Base-Base interactions energy: -176.195 where: short stacking energy: -67.075 Base-Backbone interact. energy: -1.070 local terms energy: -76.168437 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -195.338940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.338940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.338940 (E_RNA) where: Base-Base interactions energy: -124.796 where: short stacking energy: -54.853 Base-Backbone interact. energy: -0.455 local terms energy: -70.087467 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -13.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -108.878563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.878563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.878563 (E_RNA) where: Base-Base interactions energy: -34.751 where: short stacking energy: -34.751 Base-Backbone interact. energy: -0.463 local terms energy: -73.664849 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -144.933157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.933157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.933157 (E_RNA) where: Base-Base interactions energy: -80.474 where: short stacking energy: -45.338 Base-Backbone interact. energy: 3.764 local terms energy: -68.223383 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -10.485 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: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -109.285426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.285426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.285426 (E_RNA) where: Base-Base interactions energy: -40.561 where: short stacking energy: -40.561 Base-Backbone interact. energy: -0.074 local terms energy: -68.650181 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -6.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -87.710610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.710610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.710610 (E_RNA) where: Base-Base interactions energy: -30.596 where: short stacking energy: -30.077 Base-Backbone interact. energy: -0.184 local terms energy: -56.930484 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -2.891 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: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -92.517406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.517406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.517406 (E_RNA) where: Base-Base interactions energy: -27.127 where: short stacking energy: -27.127 Base-Backbone interact. energy: -0.194 local terms energy: -65.196571 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -73.976225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.976225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.976225 (E_RNA) where: Base-Base interactions energy: -19.643 where: short stacking energy: -19.643 Base-Backbone interact. energy: 2.649 local terms energy: -56.982796 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: 0.729 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: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -260.545007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.545007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.545007 (E_RNA) where: Base-Base interactions energy: -180.656 where: short stacking energy: -65.929 Base-Backbone interact. energy: 0.020 local terms energy: -79.909315 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -255.484076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.484076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.484076 (E_RNA) where: Base-Base interactions energy: -175.655 where: short stacking energy: -62.012 Base-Backbone interact. energy: -0.385 local terms energy: -79.444713 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -21.025 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: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -235.293494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.293494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.293494 (E_RNA) where: Base-Base interactions energy: -153.351 where: short stacking energy: -74.306 Base-Backbone interact. energy: -0.334 local terms energy: -81.608620 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -186.147115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.147115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.147115 (E_RNA) where: Base-Base interactions energy: -110.425 where: short stacking energy: -52.301 Base-Backbone interact. energy: -0.837 local terms energy: -74.884868 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -11.449 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: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -126.199815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.199815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.199815 (E_RNA) where: Base-Base interactions energy: -60.818 where: short stacking energy: -42.881 Base-Backbone interact. energy: 0.559 local terms energy: -65.939979 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -9.094 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: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -143.433081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.433081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.433081 (E_RNA) where: Base-Base interactions energy: -83.648 where: short stacking energy: -45.712 Base-Backbone interact. energy: 2.043 local terms energy: -61.828177 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -8.106 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: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -93.380007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.380007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.380007 (E_RNA) where: Base-Base interactions energy: -42.120 where: short stacking energy: -27.197 Base-Backbone interact. energy: 0.765 local terms energy: -52.025068 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -93.728143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.728143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.728143 (E_RNA) where: Base-Base interactions energy: -40.954 where: short stacking energy: -28.253 Base-Backbone interact. energy: -0.108 local terms energy: -52.666365 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: 0.282 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: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -91.723225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.723225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.723225 (E_RNA) where: Base-Base interactions energy: -24.880 where: short stacking energy: -24.880 Base-Backbone interact. energy: -0.097 local terms energy: -66.746610 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -76.831484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.831484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.831484 (E_RNA) where: Base-Base interactions energy: -36.080 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.654 local terms energy: -40.097779 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -9.705 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 11453777 moves confirmed later: 12502829 all moves confirmed: 23956606 percent of confirmed moves: 2.994576 current total energy: -214.448748 recalc. total energy: -214.448748 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 12603327 moves confirmed later: 14136510 all moves confirmed: 26739837 percent of confirmed moves: 3.342480 current total energy: -226.234262 recalc. total energy: -226.234262 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 24460695 moves confirmed later: 29685436 all moves confirmed: 54146131 percent of confirmed moves: 6.768266 current total energy: -154.087198 recalc. total energy: -154.087198 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17160136 moves confirmed later: 19978972 all moves confirmed: 37139108 percent of confirmed moves: 4.642389 current total energy: -170.070153 recalc. total energy: -170.070153 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 25245508 moves confirmed later: 30691322 all moves confirmed: 55936830 percent of confirmed moves: 6.992104 current total energy: -104.408231 recalc. total energy: -104.408231 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 28283900 moves confirmed later: 34842281 all moves confirmed: 63126181 percent of confirmed moves: 7.890773 current total energy: -30.904667 recalc. total energy: -30.904667 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 28829889 moves confirmed later: 35572901 all moves confirmed: 64402790 percent of confirmed moves: 8.050349 current total energy: -24.216483 recalc. total energy: -24.216483 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 27837543 moves confirmed later: 34207077 all moves confirmed: 62044620 percent of confirmed moves: 7.755578 current total energy: -38.285051 recalc. total energy: -38.285051 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 28021270 moves confirmed later: 34458986 all moves confirmed: 62480256 percent of confirmed moves: 7.810032 current total energy: -34.478922 recalc. total energy: -34.478922 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 23013689 moves confirmed later: 27764858 all moves confirmed: 50778547 percent of confirmed moves: 6.347318 current total energy: -40.875187 recalc. total energy: -40.875187 out arg RESULTS//1/XBP1-24f879a3_01 Time of doing 8000000 iterations: 2386.142 seconds