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/siRNA-c2b13262/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA-c2b13262/inputs/seq.fa: 2 curr_seq: _UCAGAUUCCUUUGUACUUCAU_ curr_seq: _GUACAAAGGAAUCUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCAGAUUCCUUUGUACUUCAU chainId: B, chainSeq: GUACAAAGGAAUCUGA 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 21 nucleotides chain B contains 16 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 37.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/siRNA-c2b13262/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA-c2b13262/inputs/seq.fa: 2 curr_seq: _UCAGAUUCCUUUGUACUUCAU_ curr_seq: _GUACAAAGGAAUCUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCAGAUUCCUUUGUACUUCAU chainId: B, chainSeq: GUACAAAGGAAUCUGA 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 21 nucleotides chain B contains 16 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 37.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/siRNA-c2b13262/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA-c2b13262/inputs/seq.fa: 2 curr_seq: _UCAGAUUCCUUUGUACUUCAU_ curr_seq: _GUACAAAGGAAUCUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCAGAUUCCUUUGUACUUCAU chainId: B, chainSeq: GUACAAAGGAAUCUGA 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 21 nucleotides chain B contains 16 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 37.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/siRNA-c2b13262/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA-c2b13262/inputs/seq.fa: 2 curr_seq: _UCAGAUUCCUUUGUACUUCAU_ curr_seq: _GUACAAAGGAAUCUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCAGAUUCCUUUGUACUUCAU chainId: B, chainSeq: GUACAAAGGAAUCUGA 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 21 nucleotides chain B contains 16 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 37.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/siRNA-c2b13262/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA-c2b13262/inputs/seq.fa: 2 curr_seq: _UCAGAUUCCUUUGUACUUCAU_ curr_seq: _GUACAAAGGAAUCUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCAGAUUCCUUUGUACUUCAU chainId: B, chainSeq: GUACAAAGGAAUCUGA 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 21 nucleotides chain B contains 16 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 37.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/siRNA-c2b13262/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA-c2b13262/inputs/seq.fa: 2 curr_seq: _UCAGAUUCCUUUGUACUUCAU_ curr_seq: _GUACAAAGGAAUCUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCAGAUUCCUUUGUACUUCAU chainId: B, chainSeq: GUACAAAGGAAUCUGA 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 21 nucleotides chain B contains 16 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 37.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/siRNA-c2b13262/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA-c2b13262/inputs/seq.fa: 2 curr_seq: _UCAGAUUCCUUUGUACUUCAU_ curr_seq: _GUACAAAGGAAUCUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCAGAUUCCUUUGUACUUCAU chainId: B, chainSeq: GUACAAAGGAAUCUGA 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 21 nucleotides chain B contains 16 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 37.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/siRNA-c2b13262/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA-c2b13262/inputs/seq.fa: 2 curr_seq: _UCAGAUUCCUUUGUACUUCAU_ curr_seq: _GUACAAAGGAAUCUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCAGAUUCCUUUGUACUUCAU chainId: B, chainSeq: GUACAAAGGAAUCUGA 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 21 nucleotides chain B contains 16 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 37.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/siRNA-c2b13262/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA-c2b13262/inputs/seq.fa: 2 curr_seq: _UCAGAUUCCUUUGUACUUCAU_ curr_seq: _GUACAAAGGAAUCUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCAGAUUCCUUUGUACUUCAU chainId: B, chainSeq: GUACAAAGGAAUCUGA 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 21 nucleotides chain B contains 16 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 37.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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/siRNA-c2b13262/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA-c2b13262/inputs/seq.fa: 2 curr_seq: _UCAGAUUCCUUUGUACUUCAU_ curr_seq: _GUACAAAGGAAUCUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCAGAUUCCUUUGUACUUCAU chainId: B, chainSeq: GUACAAAGGAAUCUGA 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 21 nucleotides chain B contains 16 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 37.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 37.000000 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: -76.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.493786 (E_RNA) where: Base-Base interactions energy: -2.997 where: short stacking energy: -2.997 Base-Backbone interact. energy: -0.000 local terms energy: -144.820466 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 71.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -76.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.493786 (E_RNA) where: Base-Base interactions energy: -2.997 where: short stacking energy: -2.997 Base-Backbone interact. energy: -0.000 local terms energy: -144.820466 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 71.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -76.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.493786 (E_RNA) where: Base-Base interactions energy: -2.997 where: short stacking energy: -2.997 Base-Backbone interact. energy: -0.000 local terms energy: -144.820466 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 71.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -76.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.493786 (E_RNA) where: Base-Base interactions energy: -2.997 where: short stacking energy: -2.997 Base-Backbone interact. energy: -0.000 local terms energy: -144.820466 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 71.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -76.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.493786 (E_RNA) where: Base-Base interactions energy: -2.997 where: short stacking energy: -2.997 Base-Backbone interact. energy: -0.000 local terms energy: -144.820466 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 71.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -76.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.493786 (E_RNA) where: Base-Base interactions energy: -2.997 where: short stacking energy: -2.997 Base-Backbone interact. energy: -0.000 local terms energy: -144.820466 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 71.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -76.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.493786 (E_RNA) where: Base-Base interactions energy: -2.997 where: short stacking energy: -2.997 Base-Backbone interact. energy: -0.000 local terms energy: -144.820466 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 71.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -76.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.493786 (E_RNA) where: Base-Base interactions energy: -2.997 where: short stacking energy: -2.997 Base-Backbone interact. energy: -0.000 local terms energy: -144.820466 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 71.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -76.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.493786 (E_RNA) where: Base-Base interactions energy: -2.997 where: short stacking energy: -2.997 Base-Backbone interact. energy: -0.000 local terms energy: -144.820466 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 71.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -76.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.493786 (E_RNA) where: Base-Base interactions energy: -2.997 where: short stacking energy: -2.997 Base-Backbone interact. energy: -0.000 local terms energy: -144.820466 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 71.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -206.821624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.821624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.821624 (E_RNA) where: Base-Base interactions energy: -91.199 where: short stacking energy: -73.809 Base-Backbone interact. energy: -0.220 local terms energy: -115.402441 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.836 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -194.539576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.539576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.539576 (E_RNA) where: Base-Base interactions energy: -77.249 where: short stacking energy: -72.717 Base-Backbone interact. energy: -0.054 local terms energy: -117.236288 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -170.423151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.423151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.423151 (E_RNA) where: Base-Base interactions energy: -66.418 where: short stacking energy: -66.418 Base-Backbone interact. energy: -0.224 local terms energy: -105.749293 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -11.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -168.167666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.167666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.167666 (E_RNA) where: Base-Base interactions energy: -73.200 where: short stacking energy: -72.254 Base-Backbone interact. energy: 0.575 local terms energy: -95.542356 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -14.002 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -149.470018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.470018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.470018 (E_RNA) where: Base-Base interactions energy: -59.144 where: short stacking energy: -31.458 Base-Backbone interact. energy: -0.386 local terms energy: -89.940152 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -11.437 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -172.653785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.653785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.653785 (E_RNA) where: Base-Base interactions energy: -77.587 where: short stacking energy: -61.769 Base-Backbone interact. energy: -0.545 local terms energy: -95.099147 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -134.844170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.844170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.844170 (E_RNA) where: Base-Base interactions energy: -49.653 where: short stacking energy: -36.168 Base-Backbone interact. energy: -2.514 local terms energy: -82.677025 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -14.927 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -135.131726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.131726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.131726 (E_RNA) where: Base-Base interactions energy: -53.242 where: short stacking energy: -22.524 Base-Backbone interact. energy: -1.027 local terms energy: -80.862251 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -13.501 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -125.615245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.615245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.615245 (E_RNA) where: Base-Base interactions energy: -36.249 where: short stacking energy: -33.083 Base-Backbone interact. energy: -0.133 local terms energy: -89.233508 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -2.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.531499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.531499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.531499 (E_RNA) where: Base-Base interactions energy: -40.253 where: short stacking energy: -38.831 Base-Backbone interact. energy: 0.887 local terms energy: -86.608148 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -249.995508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.995508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.995508 (E_RNA) where: Base-Base interactions energy: -129.099 where: short stacking energy: -88.218 Base-Backbone interact. energy: -0.158 local terms energy: -120.738631 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -16.549 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -191.584343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.584343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.584343 (E_RNA) where: Base-Base interactions energy: -89.926 where: short stacking energy: -76.400 Base-Backbone interact. energy: 0.172 local terms energy: -101.829702 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -12.479 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -217.033289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.033289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.033289 (E_RNA) where: Base-Base interactions energy: -110.238 where: short stacking energy: -76.720 Base-Backbone interact. energy: -0.274 local terms energy: -106.520902 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -167.335620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.335620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.335620 (E_RNA) where: Base-Base interactions energy: -66.933 where: short stacking energy: -65.531 Base-Backbone interact. energy: 1.064 local terms energy: -101.467408 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -152.242630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.242630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.242630 (E_RNA) where: Base-Base interactions energy: -63.962 where: short stacking energy: -44.682 Base-Backbone interact. energy: -0.715 local terms energy: -87.565658 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -197.221459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.221459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.221459 (E_RNA) where: Base-Base interactions energy: -113.398 where: short stacking energy: -56.530 Base-Backbone interact. energy: -0.008 local terms energy: -83.814900 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -10.090 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -134.162618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.162618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.162618 (E_RNA) where: Base-Base interactions energy: -52.333 where: short stacking energy: -38.275 Base-Backbone interact. energy: -0.029 local terms energy: -81.800269 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: 1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -142.445771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.445771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.445771 (E_RNA) where: Base-Base interactions energy: -73.820 where: short stacking energy: -47.484 Base-Backbone interact. energy: -0.215 local terms energy: -68.411090 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -119.116698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.116698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.116698 (E_RNA) where: Base-Base interactions energy: -43.589 where: short stacking energy: -34.053 Base-Backbone interact. energy: -0.520 local terms energy: -75.058547 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -120.407190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.407190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.407190 (E_RNA) where: Base-Base interactions energy: -51.368 where: short stacking energy: -28.164 Base-Backbone interact. energy: -0.634 local terms energy: -68.914756 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -2.316 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -278.269859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.269859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.269859 (E_RNA) where: Base-Base interactions energy: -170.664 where: short stacking energy: -95.645 Base-Backbone interact. energy: -0.540 local terms energy: -107.065838 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -193.054224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.054224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.054224 (E_RNA) where: Base-Base interactions energy: -82.604 where: short stacking energy: -69.471 Base-Backbone interact. energy: -0.100 local terms energy: -110.841097 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -218.980524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.980524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.980524 (E_RNA) where: Base-Base interactions energy: -115.094 where: short stacking energy: -73.891 Base-Backbone interact. energy: -0.322 local terms energy: -103.564505 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -173.276095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.276095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.276095 (E_RNA) where: Base-Base interactions energy: -77.199 where: short stacking energy: -56.009 Base-Backbone interact. energy: -0.266 local terms energy: -95.810251 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -225.320265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.320265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.320265 (E_RNA) where: Base-Base interactions energy: -137.727 where: short stacking energy: -58.247 Base-Backbone interact. energy: 0.429 local terms energy: -88.021448 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -156.311474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.311474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.311474 (E_RNA) where: Base-Base interactions energy: -72.925 where: short stacking energy: -38.622 Base-Backbone interact. energy: -1.888 local terms energy: -81.498203 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -3.829 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -135.011087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.011087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.011087 (E_RNA) where: Base-Base interactions energy: -56.826 where: short stacking energy: -43.091 Base-Backbone interact. energy: -0.624 local terms energy: -77.707558 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -10.438 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: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -124.630848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.630848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.630848 (E_RNA) where: Base-Base interactions energy: -55.652 where: short stacking energy: -40.310 Base-Backbone interact. energy: -0.517 local terms energy: -68.748586 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -127.431449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.431449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.431449 (E_RNA) where: Base-Base interactions energy: -35.846 where: short stacking energy: -35.741 Base-Backbone interact. energy: 0.296 local terms energy: -92.974474 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -119.765366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.765366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.765366 (E_RNA) where: Base-Base interactions energy: -50.323 where: short stacking energy: -34.898 Base-Backbone interact. energy: 0.326 local terms energy: -69.768782 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -314.762002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.762002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.762002 (E_RNA) where: Base-Base interactions energy: -187.381 where: short stacking energy: -104.918 Base-Backbone interact. energy: -0.914 local terms energy: -126.467174 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -26.246 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -244.857501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.857501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.857501 (E_RNA) where: Base-Base interactions energy: -135.731 where: short stacking energy: -75.524 Base-Backbone interact. energy: 0.995 local terms energy: -110.121415 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -15.155 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -192.560821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.560821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.560821 (E_RNA) where: Base-Base interactions energy: -89.879 where: short stacking energy: -74.984 Base-Backbone interact. energy: -0.164 local terms energy: -102.794774 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -19.263 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: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -273.037340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.037340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.037340 (E_RNA) where: Base-Base interactions energy: -171.374 where: short stacking energy: -70.520 Base-Backbone interact. energy: -0.193 local terms energy: -101.469886 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -217.910036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.910036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.910036 (E_RNA) where: Base-Base interactions energy: -125.904 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.109 local terms energy: -91.897066 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -18.132 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -148.843928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.843928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.843928 (E_RNA) where: Base-Base interactions energy: -70.677 where: short stacking energy: -47.821 Base-Backbone interact. energy: -1.355 local terms energy: -76.812882 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -4.126 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: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -141.915358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.915358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.915358 (E_RNA) where: Base-Base interactions energy: -48.087 where: short stacking energy: -46.392 Base-Backbone interact. energy: -0.349 local terms energy: -93.479612 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -120.314595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.314595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.314595 (E_RNA) where: Base-Base interactions energy: -36.784 where: short stacking energy: -34.603 Base-Backbone interact. energy: -0.375 local terms energy: -83.156031 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: 1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -114.029841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.029841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.029841 (E_RNA) where: Base-Base interactions energy: -38.681 where: short stacking energy: -26.582 Base-Backbone interact. energy: -0.245 local terms energy: -75.502469 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: 1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -129.526412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.526412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.526412 (E_RNA) where: Base-Base interactions energy: -57.981 where: short stacking energy: -28.099 Base-Backbone interact. energy: -0.803 local terms energy: -70.741923 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -15.417 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -344.814184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.814184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.814184 (E_RNA) where: Base-Base interactions energy: -208.442 where: short stacking energy: -120.078 Base-Backbone interact. energy: -1.514 local terms energy: -134.857925 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -270.296532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.296532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.296532 (E_RNA) where: Base-Base interactions energy: -165.954 where: short stacking energy: -77.001 Base-Backbone interact. energy: 1.178 local terms energy: -105.520405 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -313.713027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.713027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.713027 (E_RNA) where: Base-Base interactions energy: -208.344 where: short stacking energy: -83.586 Base-Backbone interact. energy: -0.660 local terms energy: -105.169267 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -192.070980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.070980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.070980 (E_RNA) where: Base-Base interactions energy: -96.591 where: short stacking energy: -63.032 Base-Backbone interact. energy: -0.255 local terms energy: -95.224603 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -218.987634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.987634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.987634 (E_RNA) where: Base-Base interactions energy: -124.557 where: short stacking energy: -64.943 Base-Backbone interact. energy: -0.505 local terms energy: -93.925678 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -10.889 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: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -154.806597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.806597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.806597 (E_RNA) where: Base-Base interactions energy: -70.872 where: short stacking energy: -32.853 Base-Backbone interact. energy: -0.979 local terms energy: -82.955419 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -176.507329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.507329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.507329 (E_RNA) where: Base-Base interactions energy: -89.864 where: short stacking energy: -39.489 Base-Backbone interact. energy: 0.395 local terms energy: -87.296724 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -134.316264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.316264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.316264 (E_RNA) where: Base-Base interactions energy: -56.682 where: short stacking energy: -36.038 Base-Backbone interact. energy: -0.570 local terms energy: -77.064347 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -123.924094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.924094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.924094 (E_RNA) where: Base-Base interactions energy: -52.149 where: short stacking energy: -34.802 Base-Backbone interact. energy: -0.078 local terms energy: -72.535178 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: 4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -125.371511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.371511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.371511 (E_RNA) where: Base-Base interactions energy: -54.397 where: short stacking energy: -35.167 Base-Backbone interact. energy: 1.458 local terms energy: -72.432878 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.462 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -325.583408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.583408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.583408 (E_RNA) where: Base-Base interactions energy: -204.795 where: short stacking energy: -106.330 Base-Backbone interact. energy: 0.707 local terms energy: -121.495820 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -320.155645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.155645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.155645 (E_RNA) where: Base-Base interactions energy: -200.882 where: short stacking energy: -89.927 Base-Backbone interact. energy: -0.094 local terms energy: -119.179503 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -26.509 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -261.054592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.054592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.054592 (E_RNA) where: Base-Base interactions energy: -151.338 where: short stacking energy: -79.664 Base-Backbone interact. energy: -0.848 local terms energy: -109.019610 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -266.654257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.654257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.654257 (E_RNA) where: Base-Base interactions energy: -161.848 where: short stacking energy: -83.713 Base-Backbone interact. energy: -0.101 local terms energy: -104.705269 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -16.713 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: 7 Temperature: 1.100000 Total energy: -249.540305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.540305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.540305 (E_RNA) where: Base-Base interactions energy: -159.569 where: short stacking energy: -80.574 Base-Backbone interact. energy: -0.740 local terms energy: -89.232025 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -139.263147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.263147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.263147 (E_RNA) where: Base-Base interactions energy: -61.314 where: short stacking energy: -44.252 Base-Backbone interact. energy: 1.168 local terms energy: -79.117132 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -137.675592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.675592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.675592 (E_RNA) where: Base-Base interactions energy: -73.857 where: short stacking energy: -40.023 Base-Backbone interact. energy: -0.228 local terms energy: -63.590012 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: 2.631 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: 7 Temperature: 1.250000 Total energy: -122.607094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.607094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.607094 (E_RNA) where: Base-Base interactions energy: -46.268 where: short stacking energy: -37.276 Base-Backbone interact. energy: 0.298 local terms energy: -76.637542 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -9.165 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: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -115.936863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.936863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.936863 (E_RNA) where: Base-Base interactions energy: -40.506 where: short stacking energy: -34.235 Base-Backbone interact. energy: 0.245 local terms energy: -75.675498 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: 0.281 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: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -121.784883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.784883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.784883 (E_RNA) where: Base-Base interactions energy: -37.525 where: short stacking energy: -34.825 Base-Backbone interact. energy: 1.921 local terms energy: -86.279607 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -353.099117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.099117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.099117 (E_RNA) where: Base-Base interactions energy: -231.397 where: short stacking energy: -102.707 Base-Backbone interact. energy: -0.636 local terms energy: -121.066167 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -341.052268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.052268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.052268 (E_RNA) where: Base-Base interactions energy: -220.261 where: short stacking energy: -106.384 Base-Backbone interact. energy: -0.738 local terms energy: -120.053132 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -32.436 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: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -333.358537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.358537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.358537 (E_RNA) where: Base-Base interactions energy: -213.427 where: short stacking energy: -104.835 Base-Backbone interact. energy: -0.159 local terms energy: -119.772625 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -29.887 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -257.834500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.834500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.834500 (E_RNA) where: Base-Base interactions energy: -153.408 where: short stacking energy: -56.006 Base-Backbone interact. energy: -0.265 local terms energy: -104.161239 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -294.134643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.134643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.134643 (E_RNA) where: Base-Base interactions energy: -190.889 where: short stacking energy: -68.183 Base-Backbone interact. energy: -0.482 local terms energy: -102.763460 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -138.182857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.182857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.182857 (E_RNA) where: Base-Base interactions energy: -62.084 where: short stacking energy: -46.603 Base-Backbone interact. energy: 0.075 local terms energy: -78.563854 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -149.191628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.191628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.191628 (E_RNA) where: Base-Base interactions energy: -57.109 where: short stacking energy: -42.520 Base-Backbone interact. energy: -0.314 local terms energy: -91.768974 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -125.259404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.259404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.259404 (E_RNA) where: Base-Base interactions energy: -46.882 where: short stacking energy: -45.500 Base-Backbone interact. energy: 1.657 local terms energy: -80.034223 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -116.022534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.022534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.022534 (E_RNA) where: Base-Base interactions energy: -40.450 where: short stacking energy: -40.450 Base-Backbone interact. energy: -1.694 local terms energy: -75.592808 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: 0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -108.451215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.451215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.451215 (E_RNA) where: Base-Base interactions energy: -38.504 where: short stacking energy: -32.135 Base-Backbone interact. energy: -0.398 local terms energy: -69.549286 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: 3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -360.771385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.771385 (E_RNA) where: Base-Base interactions energy: -234.749 where: short stacking energy: -102.962 Base-Backbone interact. energy: -1.047 local terms energy: -124.975902 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -27.384 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: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -349.725282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.725282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.725282 (E_RNA) where: Base-Base interactions energy: -224.338 where: short stacking energy: -99.791 Base-Backbone interact. energy: -0.147 local terms energy: -125.239859 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -29.538 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -306.537367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.537367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.537367 (E_RNA) where: Base-Base interactions energy: -193.321 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.229 local terms energy: -112.987346 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -313.420149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.420149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.420149 (E_RNA) where: Base-Base interactions energy: -205.352 where: short stacking energy: -80.162 Base-Backbone interact. energy: -0.531 local terms energy: -107.537933 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -19.590 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -223.146317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.146317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.146317 (E_RNA) where: Base-Base interactions energy: -116.706 where: short stacking energy: -58.167 Base-Backbone interact. energy: 1.919 local terms energy: -108.358872 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -155.043052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.043052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.043052 (E_RNA) where: Base-Base interactions energy: -59.167 where: short stacking energy: -57.858 Base-Backbone interact. energy: -0.657 local terms energy: -95.218834 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -6.472 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: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -152.233806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.233806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.233806 (E_RNA) where: Base-Base interactions energy: -64.865 where: short stacking energy: -32.267 Base-Backbone interact. energy: -0.749 local terms energy: -86.619338 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -129.111730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.111730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.111730 (E_RNA) where: Base-Base interactions energy: -45.653 where: short stacking energy: -33.891 Base-Backbone interact. energy: -0.358 local terms energy: -83.101237 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -115.055100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.055100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.055100 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -32.585 Base-Backbone interact. energy: -0.404 local terms energy: -74.959448 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -108.696121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.696121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.696121 (E_RNA) where: Base-Base interactions energy: -32.849 where: short stacking energy: -28.760 Base-Backbone interact. energy: -1.087 local terms energy: -74.759873 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -0.057 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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -359.612409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.612409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.612409 (E_RNA) where: Base-Base interactions energy: -234.782 where: short stacking energy: -102.612 Base-Backbone interact. energy: -0.166 local terms energy: -124.664725 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -333.990736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.990736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.990736 (E_RNA) where: Base-Base interactions energy: -216.987 where: short stacking energy: -106.331 Base-Backbone interact. energy: -0.082 local terms energy: -116.973408 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -314.268530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.268530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.268530 (E_RNA) where: Base-Base interactions energy: -210.380 where: short stacking energy: -84.286 Base-Backbone interact. energy: -1.502 local terms energy: -102.387083 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -271.694621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.694621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.694621 (E_RNA) where: Base-Base interactions energy: -182.123 where: short stacking energy: -75.245 Base-Backbone interact. energy: 0.330 local terms energy: -89.901675 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -210.896134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.896134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.896134 (E_RNA) where: Base-Base interactions energy: -94.283 where: short stacking energy: -62.996 Base-Backbone interact. energy: 1.324 local terms energy: -117.937948 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -143.460075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.460075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.460075 (E_RNA) where: Base-Base interactions energy: -54.031 where: short stacking energy: -38.844 Base-Backbone interact. energy: -0.274 local terms energy: -91.192333 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -134.983512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.983512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.983512 (E_RNA) where: Base-Base interactions energy: -55.472 where: short stacking energy: -39.373 Base-Backbone interact. energy: 0.438 local terms energy: -80.607023 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: 1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -133.185359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.185359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.185359 (E_RNA) where: Base-Base interactions energy: -59.807 where: short stacking energy: -27.152 Base-Backbone interact. energy: -0.619 local terms energy: -73.318927 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: 12.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -128.615351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.615351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.615351 (E_RNA) where: Base-Base interactions energy: -56.953 where: short stacking energy: -43.765 Base-Backbone interact. energy: -0.495 local terms energy: -71.706944 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -103.166238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.166238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.166238 (E_RNA) where: Base-Base interactions energy: -39.228 where: short stacking energy: -34.812 Base-Backbone interact. energy: -0.018 local terms energy: -63.920191 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: 5.344 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -376.708920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.708920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.708920 (E_RNA) where: Base-Base interactions energy: -241.594 where: short stacking energy: -97.615 Base-Backbone interact. energy: -0.027 local terms energy: -136.297352 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -368.403797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.403797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.403797 (E_RNA) where: Base-Base interactions energy: -254.668 where: short stacking energy: -99.360 Base-Backbone interact. energy: -0.247 local terms energy: -114.599065 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -328.183085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.183085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.183085 (E_RNA) where: Base-Base interactions energy: -213.561 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.633 local terms energy: -113.988725 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -267.402997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.402997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.402997 (E_RNA) where: Base-Base interactions energy: -161.913 where: short stacking energy: -81.967 Base-Backbone interact. energy: -0.151 local terms energy: -105.338455 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -24.333 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: 11 Temperature: 1.100000 Total energy: -206.016363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.016363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.016363 (E_RNA) where: Base-Base interactions energy: -112.503 where: short stacking energy: -53.551 Base-Backbone interact. energy: 0.160 local terms energy: -93.672951 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -173.704370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.704370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.704370 (E_RNA) where: Base-Base interactions energy: -79.896 where: short stacking energy: -49.762 Base-Backbone interact. energy: -0.480 local terms energy: -93.328172 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -185.187783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.187783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.187783 (E_RNA) where: Base-Base interactions energy: -95.802 where: short stacking energy: -54.622 Base-Backbone interact. energy: 0.013 local terms energy: -89.398614 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -132.048138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.048138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.048138 (E_RNA) where: Base-Base interactions energy: -56.845 where: short stacking energy: -35.225 Base-Backbone interact. energy: 0.760 local terms energy: -76.358799 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -16.348 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: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -116.676730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.676730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.676730 (E_RNA) where: Base-Base interactions energy: -41.331 where: short stacking energy: -35.324 Base-Backbone interact. energy: -0.417 local terms energy: -74.929087 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: 5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -124.371323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.371323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.371323 (E_RNA) where: Base-Base interactions energy: -44.024 where: short stacking energy: -19.088 Base-Backbone interact. energy: -0.105 local terms energy: -83.221517 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: 3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -406.220477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.220477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.220477 (E_RNA) where: Base-Base interactions energy: -270.468 where: short stacking energy: -129.082 Base-Backbone interact. energy: -0.214 local terms energy: -135.803823 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -369.752620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.752620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.752620 (E_RNA) where: Base-Base interactions energy: -247.550 where: short stacking energy: -103.118 Base-Backbone interact. energy: -0.684 local terms energy: -121.923462 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -321.698972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.698972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.698972 (E_RNA) where: Base-Base interactions energy: -208.795 where: short stacking energy: -85.089 Base-Backbone interact. energy: -0.136 local terms energy: -112.768309 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -300.314253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.314253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.314253 (E_RNA) where: Base-Base interactions energy: -182.366 where: short stacking energy: -87.487 Base-Backbone interact. energy: -0.290 local terms energy: -117.878549 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -13.457 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: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -216.968821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.968821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.968821 (E_RNA) where: Base-Base interactions energy: -116.877 where: short stacking energy: -65.091 Base-Backbone interact. energy: -1.435 local terms energy: -98.657187 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -226.246289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.246289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.246289 (E_RNA) where: Base-Base interactions energy: -139.702 where: short stacking energy: -66.153 Base-Backbone interact. energy: -0.299 local terms energy: -86.257533 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -11.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -148.810738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.810738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.810738 (E_RNA) where: Base-Base interactions energy: -64.085 where: short stacking energy: -43.616 Base-Backbone interact. energy: -1.216 local terms energy: -83.662289 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -225.222456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.222456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.222456 (E_RNA) where: Base-Base interactions energy: -148.875 where: short stacking energy: -69.080 Base-Backbone interact. energy: -0.341 local terms energy: -76.398188 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -129.674286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.674286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.674286 (E_RNA) where: Base-Base interactions energy: -49.274 where: short stacking energy: -32.549 Base-Backbone interact. energy: -0.475 local terms energy: -79.925403 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -4.944 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: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -106.932815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.932815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.932815 (E_RNA) where: Base-Base interactions energy: -33.009 where: short stacking energy: -28.598 Base-Backbone interact. energy: -0.389 local terms energy: -73.722582 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -413.139876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.139876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.139876 (E_RNA) where: Base-Base interactions energy: -279.575 where: short stacking energy: -125.802 Base-Backbone interact. energy: -0.207 local terms energy: -133.760513 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -367.354971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.354971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.354971 (E_RNA) where: Base-Base interactions energy: -238.403 where: short stacking energy: -113.545 Base-Backbone interact. energy: -0.148 local terms energy: -128.803928 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -312.751626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.751626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.751626 (E_RNA) where: Base-Base interactions energy: -203.668 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.763 local terms energy: -108.321150 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.481 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -322.259589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.259589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.259589 (E_RNA) where: Base-Base interactions energy: -218.220 where: short stacking energy: -95.248 Base-Backbone interact. energy: 0.055 local terms energy: -104.094514 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -22.071 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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -205.114982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.114982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.114982 (E_RNA) where: Base-Base interactions energy: -103.223 where: short stacking energy: -59.630 Base-Backbone interact. energy: -1.184 local terms energy: -100.708096 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -12.758 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -248.129334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.129334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.129334 (E_RNA) where: Base-Base interactions energy: -152.492 where: short stacking energy: -84.097 Base-Backbone interact. energy: -0.401 local terms energy: -95.720347 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -153.751807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.751807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.751807 (E_RNA) where: Base-Base interactions energy: -77.708 where: short stacking energy: -36.362 Base-Backbone interact. energy: -1.382 local terms energy: -74.661833 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -2.302 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: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -261.041700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.041700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.041700 (E_RNA) where: Base-Base interactions energy: -166.986 where: short stacking energy: -79.152 Base-Backbone interact. energy: 1.328 local terms energy: -95.383166 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -15.856 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: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -140.882694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.882694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.882694 (E_RNA) where: Base-Base interactions energy: -60.778 where: short stacking energy: -36.925 Base-Backbone interact. energy: -0.515 local terms energy: -79.588913 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -2.283 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -116.658056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.658056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.658056 (E_RNA) where: Base-Base interactions energy: -35.109 where: short stacking energy: -22.209 Base-Backbone interact. energy: -0.288 local terms energy: -81.261171 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -11.134 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: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -414.641015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.641015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.641015 (E_RNA) where: Base-Base interactions energy: -276.459 where: short stacking energy: -120.850 Base-Backbone interact. energy: -0.433 local terms energy: -137.749061 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -38.447 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -365.423100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.423100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.423100 (E_RNA) where: Base-Base interactions energy: -238.241 where: short stacking energy: -110.447 Base-Backbone interact. energy: 0.015 local terms energy: -128.848112 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -365.170631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.170631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.170631 (E_RNA) where: Base-Base interactions energy: -239.469 where: short stacking energy: -110.411 Base-Backbone interact. energy: -1.574 local terms energy: -124.127420 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -29.743 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -302.790534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.790534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.790534 (E_RNA) where: Base-Base interactions energy: -199.490 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.265 local terms energy: -103.036396 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.642 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: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -265.860507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.860507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.860507 (E_RNA) where: Base-Base interactions energy: -145.868 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.701 local terms energy: -119.292145 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -207.900019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.900019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.900019 (E_RNA) where: Base-Base interactions energy: -106.717 where: short stacking energy: -52.395 Base-Backbone interact. energy: -0.733 local terms energy: -100.449654 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -14.279 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: 14 Temperature: 1.200000 Total energy: -274.603911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.603911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.603911 (E_RNA) where: Base-Base interactions energy: -170.576 where: short stacking energy: -85.163 Base-Backbone interact. energy: -0.223 local terms energy: -103.804646 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -163.288566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.288566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.288566 (E_RNA) where: Base-Base interactions energy: -85.860 where: short stacking energy: -41.452 Base-Backbone interact. energy: 0.260 local terms energy: -77.688026 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -109.717121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.717121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.717121 (E_RNA) where: Base-Base interactions energy: -36.700 where: short stacking energy: -33.834 Base-Backbone interact. energy: -2.794 local terms energy: -70.223108 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -7.776 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: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -125.374998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.374998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.374998 (E_RNA) where: Base-Base interactions energy: -41.818 where: short stacking energy: -27.520 Base-Backbone interact. energy: -2.514 local terms energy: -81.042412 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -9.107 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: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -402.542683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.542683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.542683 (E_RNA) where: Base-Base interactions energy: -269.546 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.075 local terms energy: -133.042017 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -390.872868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.872868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.872868 (E_RNA) where: Base-Base interactions energy: -264.596 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.647 local terms energy: -125.629027 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -345.480170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.480170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.480170 (E_RNA) where: Base-Base interactions energy: -225.487 where: short stacking energy: -110.958 Base-Backbone interact. energy: -0.105 local terms energy: -119.887558 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -30.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -355.873332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.873332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.873332 (E_RNA) where: Base-Base interactions energy: -231.610 where: short stacking energy: -102.885 Base-Backbone interact. energy: -0.572 local terms energy: -123.691456 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -34.927 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: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -288.338786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.338786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.338786 (E_RNA) where: Base-Base interactions energy: -168.566 where: short stacking energy: -84.368 Base-Backbone interact. energy: 0.882 local terms energy: -121.200683 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -263.549800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.549800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.549800 (E_RNA) where: Base-Base interactions energy: -162.223 where: short stacking energy: -59.867 Base-Backbone interact. energy: -0.488 local terms energy: -101.085104 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -188.206706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.206706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.206706 (E_RNA) where: Base-Base interactions energy: -104.638 where: short stacking energy: -58.484 Base-Backbone interact. energy: 1.415 local terms energy: -84.983287 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -8.070 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: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -139.493563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.493563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.493563 (E_RNA) where: Base-Base interactions energy: -51.009 where: short stacking energy: -36.193 Base-Backbone interact. energy: 1.304 local terms energy: -89.789034 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -15.056 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -118.947794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.947794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.947794 (E_RNA) where: Base-Base interactions energy: -37.415 where: short stacking energy: -29.688 Base-Backbone interact. energy: -0.372 local terms energy: -81.160945 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -115.612134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.612134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.612134 (E_RNA) where: Base-Base interactions energy: -41.196 where: short stacking energy: -29.125 Base-Backbone interact. energy: -0.188 local terms energy: -74.228162 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -0.125 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: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -431.808780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.808780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.808780 (E_RNA) where: Base-Base interactions energy: -299.474 where: short stacking energy: -126.234 Base-Backbone interact. energy: -0.441 local terms energy: -132.450261 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -410.548913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.548913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.548913 (E_RNA) where: Base-Base interactions energy: -292.337 where: short stacking energy: -127.270 Base-Backbone interact. energy: 1.766 local terms energy: -119.977228 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -30.698 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -389.732754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.732754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.732754 (E_RNA) where: Base-Base interactions energy: -263.101 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.126 local terms energy: -126.506092 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -341.617207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.617207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.617207 (E_RNA) where: Base-Base interactions energy: -241.845 where: short stacking energy: -106.480 Base-Backbone interact. energy: -0.036 local terms energy: -99.736485 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -325.637282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.637282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.637282 (E_RNA) where: Base-Base interactions energy: -212.907 where: short stacking energy: -95.798 Base-Backbone interact. energy: -0.449 local terms energy: -112.281231 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -29.893 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: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -271.769867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.769867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.769867 (E_RNA) where: Base-Base interactions energy: -172.343 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.393 local terms energy: -99.033277 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -151.262313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.262313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.262313 (E_RNA) where: Base-Base interactions energy: -70.238 where: short stacking energy: -39.144 Base-Backbone interact. energy: -0.640 local terms energy: -80.384995 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: 1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -133.749705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.749705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.749705 (E_RNA) where: Base-Base interactions energy: -58.235 where: short stacking energy: -28.480 Base-Backbone interact. energy: -0.545 local terms energy: -74.969113 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: 1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -131.264340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.264340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.264340 (E_RNA) where: Base-Base interactions energy: -46.101 where: short stacking energy: -26.720 Base-Backbone interact. energy: -0.333 local terms energy: -84.829963 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -8.224 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -114.440794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.440794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.440794 (E_RNA) where: Base-Base interactions energy: -41.699 where: short stacking energy: -22.172 Base-Backbone interact. energy: -1.808 local terms energy: -71.300665 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -11.035 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: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -461.756819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.756819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.756819 (E_RNA) where: Base-Base interactions energy: -321.976 where: short stacking energy: -128.854 Base-Backbone interact. energy: 0.101 local terms energy: -139.882150 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -41.070 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: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -415.203588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.203588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.203588 (E_RNA) where: Base-Base interactions energy: -284.397 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.955 local terms energy: -129.852239 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -396.521506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.521506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.521506 (E_RNA) where: Base-Base interactions energy: -268.702 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.140 local terms energy: -127.678940 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -340.570807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.570807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.570807 (E_RNA) where: Base-Base interactions energy: -224.829 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.339 local terms energy: -115.402812 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -16.965 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: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -327.298437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.298437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.298437 (E_RNA) where: Base-Base interactions energy: -215.099 where: short stacking energy: -87.165 Base-Backbone interact. energy: 0.538 local terms energy: -112.737849 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -22.876 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: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -267.688545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.688545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.688545 (E_RNA) where: Base-Base interactions energy: -175.549 where: short stacking energy: -62.597 Base-Backbone interact. energy: -0.101 local terms energy: -92.038530 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -10.082 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: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -145.014343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.014343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.014343 (E_RNA) where: Base-Base interactions energy: -50.629 where: short stacking energy: -47.642 Base-Backbone interact. energy: -0.116 local terms energy: -94.269160 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -5.249 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -135.455254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.455254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.455254 (E_RNA) where: Base-Base interactions energy: -45.307 where: short stacking energy: -33.050 Base-Backbone interact. energy: -0.341 local terms energy: -89.807082 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -13.333 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -122.584570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.584570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.584570 (E_RNA) where: Base-Base interactions energy: -42.314 where: short stacking energy: -26.961 Base-Backbone interact. energy: 1.276 local terms energy: -81.546126 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: 10.443 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: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -103.918142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.918142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.918142 (E_RNA) where: Base-Base interactions energy: -35.661 where: short stacking energy: -27.828 Base-Backbone interact. energy: -0.872 local terms energy: -70.027971 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: 5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -474.081411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.081411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.081411 (E_RNA) where: Base-Base interactions energy: -335.341 where: short stacking energy: -134.724 Base-Backbone interact. energy: -0.041 local terms energy: -138.699463 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -388.009848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.009848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.009848 (E_RNA) where: Base-Base interactions energy: -260.443 where: short stacking energy: -112.397 Base-Backbone interact. energy: -0.922 local terms energy: -126.644677 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -387.055877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.055877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.055877 (E_RNA) where: Base-Base interactions energy: -260.677 where: short stacking energy: -108.585 Base-Backbone interact. energy: -0.298 local terms energy: -126.227767 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -380.853276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.853276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.853276 (E_RNA) where: Base-Base interactions energy: -267.857 where: short stacking energy: -104.772 Base-Backbone interact. energy: -1.332 local terms energy: -111.665248 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -30.513 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: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -334.954337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.954337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.954337 (E_RNA) where: Base-Base interactions energy: -228.567 where: short stacking energy: -96.866 Base-Backbone interact. energy: -0.307 local terms energy: -106.080187 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -17.256 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: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -273.548151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.548151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.548151 (E_RNA) where: Base-Base interactions energy: -182.977 where: short stacking energy: -86.746 Base-Backbone interact. energy: -0.247 local terms energy: -91.950850 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -168.790020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.790020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.790020 (E_RNA) where: Base-Base interactions energy: -82.399 where: short stacking energy: -39.392 Base-Backbone interact. energy: -0.187 local terms energy: -87.784144 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -17.746 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: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -132.468996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.468996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.468996 (E_RNA) where: Base-Base interactions energy: -44.698 where: short stacking energy: -39.518 Base-Backbone interact. energy: 0.224 local terms energy: -87.995423 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -121.903835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.903835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.903835 (E_RNA) where: Base-Base interactions energy: -46.983 where: short stacking energy: -23.090 Base-Backbone interact. energy: -0.417 local terms energy: -74.503631 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -114.777203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.777203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.777203 (E_RNA) where: Base-Base interactions energy: -32.487 where: short stacking energy: -21.431 Base-Backbone interact. energy: -0.160 local terms energy: -82.130606 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -478.877067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.877067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.877067 (E_RNA) where: Base-Base interactions energy: -334.817 where: short stacking energy: -136.412 Base-Backbone interact. energy: -0.290 local terms energy: -143.769869 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -386.868082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.868082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.868082 (E_RNA) where: Base-Base interactions energy: -265.816 where: short stacking energy: -105.387 Base-Backbone interact. energy: -0.254 local terms energy: -120.798653 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -410.891380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.891380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.891380 (E_RNA) where: Base-Base interactions energy: -290.433 where: short stacking energy: -111.657 Base-Backbone interact. energy: -0.029 local terms energy: -120.429045 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -350.529646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.529646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.529646 (E_RNA) where: Base-Base interactions energy: -227.264 where: short stacking energy: -89.728 Base-Backbone interact. energy: -0.225 local terms energy: -123.040933 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -419.747609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.747609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.747609 (E_RNA) where: Base-Base interactions energy: -297.111 where: short stacking energy: -116.026 Base-Backbone interact. energy: -0.707 local terms energy: -121.929075 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -237.498041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.498041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.498041 (E_RNA) where: Base-Base interactions energy: -158.326 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.350 local terms energy: -80.289389 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -17.095 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: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -160.504993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.504993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.504993 (E_RNA) where: Base-Base interactions energy: -74.954 where: short stacking energy: -29.706 Base-Backbone interact. energy: 0.292 local terms energy: -85.842537 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -122.471246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.471246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.471246 (E_RNA) where: Base-Base interactions energy: -30.700 where: short stacking energy: -24.709 Base-Backbone interact. energy: 0.225 local terms energy: -91.996582 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: 2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -129.728632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.728632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.728632 (E_RNA) where: Base-Base interactions energy: -45.590 where: short stacking energy: -21.993 Base-Backbone interact. energy: 0.931 local terms energy: -85.069886 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -16.674 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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -104.944931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.944931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.944931 (E_RNA) where: Base-Base interactions energy: -30.237 where: short stacking energy: -28.224 Base-Backbone interact. energy: -0.054 local terms energy: -79.190411 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: 3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.537 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -474.964906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.964906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.964906 (E_RNA) where: Base-Base interactions energy: -332.123 where: short stacking energy: -133.653 Base-Backbone interact. energy: -0.213 local terms energy: -142.628631 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -39.505 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: 20 Temperature: 0.950000 Total energy: -397.981942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.981942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.981942 (E_RNA) where: Base-Base interactions energy: -273.291 where: short stacking energy: -125.656 Base-Backbone interact. energy: -0.045 local terms energy: -124.646044 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -434.986192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.986192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.986192 (E_RNA) where: Base-Base interactions energy: -307.650 where: short stacking energy: -124.880 Base-Backbone interact. energy: -0.642 local terms energy: -126.693851 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -360.001350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.001350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.001350 (E_RNA) where: Base-Base interactions energy: -247.624 where: short stacking energy: -97.597 Base-Backbone interact. energy: -0.415 local terms energy: -111.961962 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -29.647 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: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -429.442039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.442039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.442039 (E_RNA) where: Base-Base interactions energy: -309.025 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.554 local terms energy: -120.426730 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -214.450292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.450292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.450292 (E_RNA) where: Base-Base interactions energy: -117.235 where: short stacking energy: -67.108 Base-Backbone interact. energy: -0.199 local terms energy: -97.899831 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -168.444106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.444106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.444106 (E_RNA) where: Base-Base interactions energy: -83.195 where: short stacking energy: -36.947 Base-Backbone interact. energy: -0.191 local terms energy: -85.058477 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -127.819488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.819488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.819488 (E_RNA) where: Base-Base interactions energy: -49.374 where: short stacking energy: -32.242 Base-Backbone interact. energy: 0.197 local terms energy: -78.642538 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -16.515 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: 20 Temperature: 1.300000 Total energy: -132.470539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.470539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.470539 (E_RNA) where: Base-Base interactions energy: -57.429 where: short stacking energy: -40.622 Base-Backbone interact. energy: -1.736 local terms energy: -73.305686 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -3.374 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: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -109.007147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.007147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.007147 (E_RNA) where: Base-Base interactions energy: -47.953 where: short stacking energy: -23.805 Base-Backbone interact. energy: -0.066 local terms energy: -60.987973 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: 4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -482.689956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.689956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.689956 (E_RNA) where: Base-Base interactions energy: -342.304 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.022 local terms energy: -140.363091 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -43.634 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: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -434.765120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.765120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.765120 (E_RNA) where: Base-Base interactions energy: -303.399 where: short stacking energy: -112.070 Base-Backbone interact. energy: -0.002 local terms energy: -131.364344 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -391.591221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.591221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.591221 (E_RNA) where: Base-Base interactions energy: -272.293 where: short stacking energy: -120.979 Base-Backbone interact. energy: -0.108 local terms energy: -119.190772 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -430.595620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.595620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.595620 (E_RNA) where: Base-Base interactions energy: -303.691 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.633 local terms energy: -126.825103 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -347.337109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.337109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.337109 (E_RNA) where: Base-Base interactions energy: -230.544 where: short stacking energy: -86.514 Base-Backbone interact. energy: 1.773 local terms energy: -118.566506 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -249.097660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.097660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.097660 (E_RNA) where: Base-Base interactions energy: -146.679 where: short stacking energy: -63.226 Base-Backbone interact. energy: -1.462 local terms energy: -100.956394 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -167.996072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.996072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.996072 (E_RNA) where: Base-Base interactions energy: -81.537 where: short stacking energy: -46.520 Base-Backbone interact. energy: 1.940 local terms energy: -88.399709 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -5.995 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -134.714162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.714162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.714162 (E_RNA) where: Base-Base interactions energy: -47.923 where: short stacking energy: -30.090 Base-Backbone interact. energy: -0.423 local terms energy: -86.368281 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -120.382397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.382397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.382397 (E_RNA) where: Base-Base interactions energy: -38.110 where: short stacking energy: -37.216 Base-Backbone interact. energy: -0.165 local terms energy: -82.108333 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -112.015233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.015233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.015233 (E_RNA) where: Base-Base interactions energy: -48.309 where: short stacking energy: -30.218 Base-Backbone interact. energy: 0.110 local terms energy: -64.179292 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -7.679 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: 4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -480.863915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.863915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.863915 (E_RNA) where: Base-Base interactions energy: -333.783 where: short stacking energy: -135.621 Base-Backbone interact. energy: -0.001 local terms energy: -147.079082 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -447.371127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.371127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.371127 (E_RNA) where: Base-Base interactions energy: -304.498 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.002 local terms energy: -142.871608 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -453.483430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.483430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.483430 (E_RNA) where: Base-Base interactions energy: -315.617 where: short stacking energy: -124.568 Base-Backbone interact. energy: -0.285 local terms energy: -137.581510 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -377.424319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.424319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.424319 (E_RNA) where: Base-Base interactions energy: -253.662 where: short stacking energy: -108.329 Base-Backbone interact. energy: -0.250 local terms energy: -123.511867 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -361.742148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.742148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.742148 (E_RNA) where: Base-Base interactions energy: -241.727 where: short stacking energy: -93.206 Base-Backbone interact. energy: -0.259 local terms energy: -120.261335 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -236.688794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.688794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.688794 (E_RNA) where: Base-Base interactions energy: -141.621 where: short stacking energy: -67.244 Base-Backbone interact. energy: -1.855 local terms energy: -93.500228 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -10.952 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: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -130.112420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.112420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.112420 (E_RNA) where: Base-Base interactions energy: -54.595 where: short stacking energy: -37.473 Base-Backbone interact. energy: -0.514 local terms energy: -75.003103 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -15.307 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: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -136.325866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.325866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.325866 (E_RNA) where: Base-Base interactions energy: -50.150 where: short stacking energy: -47.145 Base-Backbone interact. energy: -0.301 local terms energy: -85.874413 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -5.484 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: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -156.983945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.983945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.983945 (E_RNA) where: Base-Base interactions energy: -86.062 where: short stacking energy: -33.961 Base-Backbone interact. energy: -0.450 local terms energy: -70.471937 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -108.600150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.600150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.600150 (E_RNA) where: Base-Base interactions energy: -29.514 where: short stacking energy: -28.740 Base-Backbone interact. energy: -0.358 local terms energy: -78.728157 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -13.484 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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -479.904644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.904644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.904644 (E_RNA) where: Base-Base interactions energy: -338.475 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.239 local terms energy: -141.191046 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -459.149630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.149630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.149630 (E_RNA) where: Base-Base interactions energy: -323.593 where: short stacking energy: -126.469 Base-Backbone interact. energy: -0.000 local terms energy: -135.556741 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -466.911652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.911652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.911652 (E_RNA) where: Base-Base interactions energy: -332.494 where: short stacking energy: -124.635 Base-Backbone interact. energy: -0.782 local terms energy: -133.635907 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -41.665 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -379.756146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.756146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.756146 (E_RNA) where: Base-Base interactions energy: -255.474 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.185 local terms energy: -124.096969 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -32.197 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: 23 Temperature: 1.100000 Total energy: -366.926483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.926483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.926483 (E_RNA) where: Base-Base interactions energy: -255.140 where: short stacking energy: -96.109 Base-Backbone interact. energy: -0.084 local terms energy: -111.884082 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -229.508156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.508156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.508156 (E_RNA) where: Base-Base interactions energy: -148.845 where: short stacking energy: -60.182 Base-Backbone interact. energy: -0.349 local terms energy: -80.313778 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -123.816008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.816008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.816008 (E_RNA) where: Base-Base interactions energy: -35.840 where: short stacking energy: -32.177 Base-Backbone interact. energy: -0.339 local terms energy: -88.138838 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -13.299 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: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -114.710099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.710099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.710099 (E_RNA) where: Base-Base interactions energy: -42.075 where: short stacking energy: -25.246 Base-Backbone interact. energy: -0.658 local terms energy: -72.511204 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: 2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -125.961061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.961061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.961061 (E_RNA) where: Base-Base interactions energy: -50.305 where: short stacking energy: -16.395 Base-Backbone interact. energy: 0.285 local terms energy: -75.941308 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: 6.774 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: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -124.508641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.508641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.508641 (E_RNA) where: Base-Base interactions energy: -38.173 where: short stacking energy: -28.136 Base-Backbone interact. energy: 1.294 local terms energy: -87.629922 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -13.206 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: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -488.538944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.538944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.538944 (E_RNA) where: Base-Base interactions energy: -339.824 where: short stacking energy: -141.714 Base-Backbone interact. energy: -0.000 local terms energy: -150.000207 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -463.855768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.855768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.855768 (E_RNA) where: Base-Base interactions energy: -327.005 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.320 local terms energy: -136.612612 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -455.019977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.019977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.019977 (E_RNA) where: Base-Base interactions energy: -320.467 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.796 local terms energy: -133.930498 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -378.883032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.883032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.883032 (E_RNA) where: Base-Base interactions energy: -258.891 where: short stacking energy: -100.565 Base-Backbone interact. energy: -0.605 local terms energy: -119.386749 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -446.477829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.477829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.477829 (E_RNA) where: Base-Base interactions energy: -317.524 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.001 local terms energy: -128.953143 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -249.266197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.266197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.266197 (E_RNA) where: Base-Base interactions energy: -154.985 where: short stacking energy: -73.175 Base-Backbone interact. energy: -0.727 local terms energy: -93.553980 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -135.873230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.873230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.873230 (E_RNA) where: Base-Base interactions energy: -59.000 where: short stacking energy: -31.481 Base-Backbone interact. energy: -0.647 local terms energy: -78.504569 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -125.224259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.224259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.224259 (E_RNA) where: Base-Base interactions energy: -53.626 where: short stacking energy: -27.321 Base-Backbone interact. energy: -0.337 local terms energy: -71.449313 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -13.983 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: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -126.271441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.271441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.271441 (E_RNA) where: Base-Base interactions energy: -44.339 where: short stacking energy: -31.145 Base-Backbone interact. energy: -0.060 local terms energy: -81.872765 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -2.104 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -104.783998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.783998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.783998 (E_RNA) where: Base-Base interactions energy: -37.743 where: short stacking energy: -34.511 Base-Backbone interact. energy: 0.867 local terms energy: -67.907147 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -8.790 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: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -490.751500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.751500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.751500 (E_RNA) where: Base-Base interactions energy: -343.052 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.001 local terms energy: -149.428409 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -464.925807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.925807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.925807 (E_RNA) where: Base-Base interactions energy: -328.051 where: short stacking energy: -133.030 Base-Backbone interact. energy: -0.708 local terms energy: -136.166772 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -468.827460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.827460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.827460 (E_RNA) where: Base-Base interactions energy: -321.100 where: short stacking energy: -127.572 Base-Backbone interact. energy: -0.004 local terms energy: -147.723740 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -43.818 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: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -461.596655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.596655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.596655 (E_RNA) where: Base-Base interactions energy: -325.913 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.002 local terms energy: -136.188429 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -365.939694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.939694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.939694 (E_RNA) where: Base-Base interactions energy: -246.221 where: short stacking energy: -93.768 Base-Backbone interact. energy: 2.782 local terms energy: -122.500552 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -24.977 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: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -284.687011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.687011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.687011 (E_RNA) where: Base-Base interactions energy: -183.416 where: short stacking energy: -81.637 Base-Backbone interact. energy: -1.011 local terms energy: -100.259409 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -17.148 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: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -131.606661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.606661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.606661 (E_RNA) where: Base-Base interactions energy: -61.064 where: short stacking energy: -51.043 Base-Backbone interact. energy: -0.340 local terms energy: -70.203440 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -4.160 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -121.915193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.915193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.915193 (E_RNA) where: Base-Base interactions energy: -49.992 where: short stacking energy: -38.980 Base-Backbone interact. energy: 0.120 local terms energy: -72.042543 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -10.823 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: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -129.164677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.164677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.164677 (E_RNA) where: Base-Base interactions energy: -53.408 where: short stacking energy: -45.989 Base-Backbone interact. energy: 0.083 local terms energy: -75.839320 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -107.903163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.903163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.903163 (E_RNA) where: Base-Base interactions energy: -38.704 where: short stacking energy: -19.596 Base-Backbone interact. energy: 6.569 local terms energy: -75.801295 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: 3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -485.543788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.543788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.543788 (E_RNA) where: Base-Base interactions energy: -339.069 where: short stacking energy: -133.106 Base-Backbone interact. energy: -0.026 local terms energy: -146.685818 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -465.397324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.397324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.397324 (E_RNA) where: Base-Base interactions energy: -332.743 where: short stacking energy: -130.621 Base-Backbone interact. energy: -0.311 local terms energy: -132.344062 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -37.150 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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -454.612622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.612622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.612622 (E_RNA) where: Base-Base interactions energy: -320.176 where: short stacking energy: -124.069 Base-Backbone interact. energy: -0.123 local terms energy: -134.314305 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -447.736779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.736779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.736779 (E_RNA) where: Base-Base interactions energy: -313.737 where: short stacking energy: -120.509 Base-Backbone interact. energy: -1.054 local terms energy: -132.945331 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -35.916 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: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -358.217485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.217485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.217485 (E_RNA) where: Base-Base interactions energy: -249.521 where: short stacking energy: -94.965 Base-Backbone interact. energy: -0.596 local terms energy: -108.100672 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -276.471526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.471526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.471526 (E_RNA) where: Base-Base interactions energy: -180.795 where: short stacking energy: -58.315 Base-Backbone interact. energy: -0.292 local terms energy: -95.384352 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -127.390586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.390586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.390586 (E_RNA) where: Base-Base interactions energy: -52.732 where: short stacking energy: -26.367 Base-Backbone interact. energy: -1.162 local terms energy: -73.496281 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: 6.277 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: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -125.022413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.022413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.022413 (E_RNA) where: Base-Base interactions energy: -60.741 where: short stacking energy: -38.724 Base-Backbone interact. energy: 1.728 local terms energy: -66.009786 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -13.191 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: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -117.203071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.203071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.203071 (E_RNA) where: Base-Base interactions energy: -44.583 where: short stacking energy: -28.944 Base-Backbone interact. energy: -0.954 local terms energy: -72.081473 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: 4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -107.692063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.692063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.692063 (E_RNA) where: Base-Base interactions energy: -33.588 where: short stacking energy: -17.426 Base-Backbone interact. energy: -0.594 local terms energy: -75.730344 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -9.592 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: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -489.146115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.146115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.146115 (E_RNA) where: Base-Base interactions energy: -346.447 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.000 local terms energy: -142.699004 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -45.667 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -461.147337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.147337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.147337 (E_RNA) where: Base-Base interactions energy: -320.816 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.084 local terms energy: -140.247029 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -466.218225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.218225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.218225 (E_RNA) where: Base-Base interactions energy: -332.737 where: short stacking energy: -140.641 Base-Backbone interact. energy: -0.273 local terms energy: -134.847782 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -437.132050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.132050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.132050 (E_RNA) where: Base-Base interactions energy: -309.620 where: short stacking energy: -119.494 Base-Backbone interact. energy: -0.260 local terms energy: -127.251786 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -365.633262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.633262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.633262 (E_RNA) where: Base-Base interactions energy: -251.882 where: short stacking energy: -113.405 Base-Backbone interact. energy: -0.054 local terms energy: -113.697538 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -34.444 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: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -277.197442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.197442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.197442 (E_RNA) where: Base-Base interactions energy: -166.046 where: short stacking energy: -76.043 Base-Backbone interact. energy: -0.201 local terms energy: -110.950408 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -12.337 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: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -164.797581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.797581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.797581 (E_RNA) where: Base-Base interactions energy: -85.302 where: short stacking energy: -40.970 Base-Backbone interact. energy: 0.097 local terms energy: -79.592500 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -124.995122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.995122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.995122 (E_RNA) where: Base-Base interactions energy: -41.188 where: short stacking energy: -27.000 Base-Backbone interact. energy: -0.240 local terms energy: -83.567682 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: 1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -118.001951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.001951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.001951 (E_RNA) where: Base-Base interactions energy: -46.299 where: short stacking energy: -31.442 Base-Backbone interact. energy: 1.894 local terms energy: -74.368927 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: 0.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -120.342706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.342706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.342706 (E_RNA) where: Base-Base interactions energy: -46.000 where: short stacking energy: -32.102 Base-Backbone interact. energy: 2.733 local terms energy: -77.295626 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -14.028 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: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -485.129508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.129508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.129508 (E_RNA) where: Base-Base interactions energy: -345.847 where: short stacking energy: -140.840 Base-Backbone interact. energy: -0.020 local terms energy: -139.262739 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -45.804 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: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -465.465412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.465412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.465412 (E_RNA) where: Base-Base interactions energy: -324.765 where: short stacking energy: -132.581 Base-Backbone interact. energy: -0.320 local terms energy: -140.380102 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -451.047078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.047078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.047078 (E_RNA) where: Base-Base interactions energy: -320.902 where: short stacking energy: -123.773 Base-Backbone interact. energy: -1.015 local terms energy: -129.572502 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -448.004814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.004814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.004814 (E_RNA) where: Base-Base interactions energy: -320.610 where: short stacking energy: -128.688 Base-Backbone interact. energy: -0.001 local terms energy: -128.142177 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -341.768070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.768070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.768070 (E_RNA) where: Base-Base interactions energy: -238.452 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.321 local terms energy: -102.994865 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -298.268370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.268370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.268370 (E_RNA) where: Base-Base interactions energy: -190.465 where: short stacking energy: -78.734 Base-Backbone interact. energy: -0.574 local terms energy: -107.229781 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -17.959 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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -168.006517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.006517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.006517 (E_RNA) where: Base-Base interactions energy: -78.340 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.837 local terms energy: -88.829436 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -4.783 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: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -133.865397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.865397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.865397 (E_RNA) where: Base-Base interactions energy: -49.860 where: short stacking energy: -38.940 Base-Backbone interact. energy: 0.344 local terms energy: -84.348727 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -3.985 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: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -122.023720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.023720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.023720 (E_RNA) where: Base-Base interactions energy: -42.352 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.463 local terms energy: -81.191789 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -122.725157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.725157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.725157 (E_RNA) where: Base-Base interactions energy: -54.920 where: short stacking energy: -36.934 Base-Backbone interact. energy: 1.294 local terms energy: -69.099046 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: 6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -476.420399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.420399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.420399 (E_RNA) where: Base-Base interactions energy: -333.565 where: short stacking energy: -134.127 Base-Backbone interact. energy: -0.101 local terms energy: -142.754819 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -42.504 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: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -472.217755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.217755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.217755 (E_RNA) where: Base-Base interactions energy: -335.184 where: short stacking energy: -133.282 Base-Backbone interact. energy: -0.118 local terms energy: -136.915851 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -37.532 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: 29 Temperature: 1.000000 Total energy: -474.166562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.166562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.166562 (E_RNA) where: Base-Base interactions energy: -332.123 where: short stacking energy: -135.276 Base-Backbone interact. energy: -0.001 local terms energy: -142.045919 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -461.882946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.882946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.882946 (E_RNA) where: Base-Base interactions energy: -333.352 where: short stacking energy: -126.613 Base-Backbone interact. energy: -0.289 local terms energy: -130.286144 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -365.738207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.738207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.738207 (E_RNA) where: Base-Base interactions energy: -262.359 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.156 local terms energy: -103.223806 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -295.176143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.176143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.176143 (E_RNA) where: Base-Base interactions energy: -205.626 where: short stacking energy: -77.725 Base-Backbone interact. energy: 0.119 local terms energy: -89.669055 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -140.395903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.395903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.395903 (E_RNA) where: Base-Base interactions energy: -54.203 where: short stacking energy: -48.203 Base-Backbone interact. energy: 0.364 local terms energy: -86.557241 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -4.835 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: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -120.259774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.259774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.259774 (E_RNA) where: Base-Base interactions energy: -43.966 where: short stacking energy: -20.232 Base-Backbone interact. energy: -0.691 local terms energy: -75.602859 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: 5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -123.406907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.406907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.406907 (E_RNA) where: Base-Base interactions energy: -50.518 where: short stacking energy: -35.598 Base-Backbone interact. energy: -1.126 local terms energy: -71.763202 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: 2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -115.448815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.448815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.448815 (E_RNA) where: Base-Base interactions energy: -39.151 where: short stacking energy: -32.713 Base-Backbone interact. energy: -0.002 local terms energy: -76.295289 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -474.593076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.593076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.593076 (E_RNA) where: Base-Base interactions energy: -334.362 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.041 local terms energy: -140.419473 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -469.248342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.248342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.248342 (E_RNA) where: Base-Base interactions energy: -332.895 where: short stacking energy: -131.076 Base-Backbone interact. energy: -0.094 local terms energy: -136.446431 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -460.038306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.038306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.038306 (E_RNA) where: Base-Base interactions energy: -326.647 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.137 local terms energy: -133.778494 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -454.201910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.201910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.201910 (E_RNA) where: Base-Base interactions energy: -329.102 where: short stacking energy: -124.285 Base-Backbone interact. energy: -0.016 local terms energy: -125.083408 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -365.906240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.906240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.906240 (E_RNA) where: Base-Base interactions energy: -262.912 where: short stacking energy: -116.712 Base-Backbone interact. energy: -0.423 local terms energy: -102.570503 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -32.446 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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -283.459082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.459082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.459082 (E_RNA) where: Base-Base interactions energy: -187.829 where: short stacking energy: -78.881 Base-Backbone interact. energy: -0.224 local terms energy: -95.406718 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -140.927288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.927288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.927288 (E_RNA) where: Base-Base interactions energy: -66.144 where: short stacking energy: -36.576 Base-Backbone interact. energy: -0.346 local terms energy: -74.438251 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -128.243513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.243513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.243513 (E_RNA) where: Base-Base interactions energy: -49.038 where: short stacking energy: -41.296 Base-Backbone interact. energy: 0.663 local terms energy: -79.867867 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -119.509209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.509209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.509209 (E_RNA) where: Base-Base interactions energy: -42.028 where: short stacking energy: -39.165 Base-Backbone interact. energy: 0.731 local terms energy: -79.285733 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -7.381 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: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -103.985329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.985329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.985329 (E_RNA) where: Base-Base interactions energy: -29.168 where: short stacking energy: -24.608 Base-Backbone interact. energy: -0.514 local terms energy: -74.302916 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: 8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -476.593177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.593177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.593177 (E_RNA) where: Base-Base interactions energy: -341.268 where: short stacking energy: -139.201 Base-Backbone interact. energy: -0.006 local terms energy: -135.319218 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -463.921277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.921277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.921277 (E_RNA) where: Base-Base interactions energy: -326.946 where: short stacking energy: -131.899 Base-Backbone interact. energy: -0.155 local terms energy: -137.418740 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -457.079309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.079309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.079309 (E_RNA) where: Base-Base interactions energy: -326.212 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.686 local terms energy: -131.364544 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -455.200929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.200929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.200929 (E_RNA) where: Base-Base interactions energy: -317.454 where: short stacking energy: -124.622 Base-Backbone interact. energy: 0.871 local terms energy: -138.617482 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -40.795 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: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -387.734811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.734811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.734811 (E_RNA) where: Base-Base interactions energy: -265.044 where: short stacking energy: -99.157 Base-Backbone interact. energy: 0.186 local terms energy: -122.876422 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -280.608621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.608621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.608621 (E_RNA) where: Base-Base interactions energy: -180.680 where: short stacking energy: -77.649 Base-Backbone interact. energy: -0.521 local terms energy: -99.407381 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -15.887 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: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -157.007176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.007176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.007176 (E_RNA) where: Base-Base interactions energy: -63.577 where: short stacking energy: -47.397 Base-Backbone interact. energy: -0.215 local terms energy: -93.306326 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -133.068674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.068674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.068674 (E_RNA) where: Base-Base interactions energy: -54.352 where: short stacking energy: -33.228 Base-Backbone interact. energy: -0.919 local terms energy: -77.797490 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -4.708 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -149.087394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.087394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.087394 (E_RNA) where: Base-Base interactions energy: -67.028 where: short stacking energy: -32.199 Base-Backbone interact. energy: 1.983 local terms energy: -84.041626 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -0.937 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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -115.380286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.380286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.380286 (E_RNA) where: Base-Base interactions energy: -40.056 where: short stacking energy: -21.882 Base-Backbone interact. energy: -0.047 local terms energy: -75.276388 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -2.149 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: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -483.513409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.513409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.513409 (E_RNA) where: Base-Base interactions energy: -342.430 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.575 local terms energy: -141.340976 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -467.905863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.905863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.905863 (E_RNA) where: Base-Base interactions energy: -331.140 where: short stacking energy: -137.212 Base-Backbone interact. energy: 0.572 local terms energy: -138.106027 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -455.897251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.897251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.897251 (E_RNA) where: Base-Base interactions energy: -321.719 where: short stacking energy: -127.976 Base-Backbone interact. energy: -0.194 local terms energy: -133.984499 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -454.628529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.628529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.628529 (E_RNA) where: Base-Base interactions energy: -314.413 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.048 local terms energy: -140.166693 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -40.766 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: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -397.107254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.107254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.107254 (E_RNA) where: Base-Base interactions energy: -281.172 where: short stacking energy: -98.718 Base-Backbone interact. energy: 0.565 local terms energy: -116.500265 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -28.910 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -290.811604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.811604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.811604 (E_RNA) where: Base-Base interactions energy: -187.611 where: short stacking energy: -81.030 Base-Backbone interact. energy: -1.126 local terms energy: -102.074398 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -17.722 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -140.502505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.502505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.502505 (E_RNA) where: Base-Base interactions energy: -52.292 where: short stacking energy: -46.139 Base-Backbone interact. energy: -0.357 local terms energy: -87.853506 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -130.907001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.907001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.907001 (E_RNA) where: Base-Base interactions energy: -53.388 where: short stacking energy: -32.354 Base-Backbone interact. energy: -0.445 local terms energy: -77.073744 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: 0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -122.512525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.512525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.512525 (E_RNA) where: Base-Base interactions energy: -44.218 where: short stacking energy: -44.218 Base-Backbone interact. energy: 1.858 local terms energy: -80.152514 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -109.294396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.294396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.294396 (E_RNA) where: Base-Base interactions energy: -42.300 where: short stacking energy: -16.898 Base-Backbone interact. energy: -0.483 local terms energy: -69.075812 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: 9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -487.424045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.424045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.424045 (E_RNA) where: Base-Base interactions energy: -344.554 where: short stacking energy: -143.660 Base-Backbone interact. energy: -0.004 local terms energy: -142.865414 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -45.123 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: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -467.985350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.985350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.985350 (E_RNA) where: Base-Base interactions energy: -329.993 where: short stacking energy: -132.187 Base-Backbone interact. energy: -0.001 local terms energy: -138.906094 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -476.150715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.150715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.150715 (E_RNA) where: Base-Base interactions energy: -329.299 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.655 local terms energy: -146.195953 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -463.276637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.276637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.276637 (E_RNA) where: Base-Base interactions energy: -322.671 where: short stacking energy: -134.966 Base-Backbone interact. energy: -0.015 local terms energy: -140.703924 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -401.046538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.046538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.046538 (E_RNA) where: Base-Base interactions energy: -277.578 where: short stacking energy: -111.931 Base-Backbone interact. energy: -0.074 local terms energy: -123.448776 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -297.070778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.070778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.070778 (E_RNA) where: Base-Base interactions energy: -189.456 where: short stacking energy: -81.290 Base-Backbone interact. energy: -0.593 local terms energy: -107.021786 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -144.746380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.746380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.746380 (E_RNA) where: Base-Base interactions energy: -65.647 where: short stacking energy: -29.125 Base-Backbone interact. energy: -0.088 local terms energy: -79.393234 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -145.986181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.986181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.986181 (E_RNA) where: Base-Base interactions energy: -66.462 where: short stacking energy: -41.611 Base-Backbone interact. energy: -0.307 local terms energy: -79.216396 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: 0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -126.701317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.701317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.701317 (E_RNA) where: Base-Base interactions energy: -49.549 where: short stacking energy: -37.972 Base-Backbone interact. energy: -0.755 local terms energy: -76.396345 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -118.169085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.169085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.169085 (E_RNA) where: Base-Base interactions energy: -38.394 where: short stacking energy: -27.738 Base-Backbone interact. energy: -0.632 local terms energy: -79.157646 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -477.149941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.149941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.149941 (E_RNA) where: Base-Base interactions energy: -338.050 where: short stacking energy: -131.729 Base-Backbone interact. energy: -0.191 local terms energy: -138.922523 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -470.108235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.108235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.108235 (E_RNA) where: Base-Base interactions energy: -325.258 where: short stacking energy: -129.003 Base-Backbone interact. energy: -0.010 local terms energy: -144.840040 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -43.223 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -471.889222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.889222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.889222 (E_RNA) where: Base-Base interactions energy: -325.958 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.000 local terms energy: -146.331199 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -460.496667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.496667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.496667 (E_RNA) where: Base-Base interactions energy: -322.669 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.044 local terms energy: -140.299981 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -395.663364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.663364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.663364 (E_RNA) where: Base-Base interactions energy: -285.968 where: short stacking energy: -108.102 Base-Backbone interact. energy: -0.208 local terms energy: -110.044762 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -287.199365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.199365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.199365 (E_RNA) where: Base-Base interactions energy: -185.659 where: short stacking energy: -89.930 Base-Backbone interact. energy: -0.241 local terms energy: -104.202200 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -169.783168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.783168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.783168 (E_RNA) where: Base-Base interactions energy: -76.976 where: short stacking energy: -43.773 Base-Backbone interact. energy: -0.209 local terms energy: -92.597984 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -14.137 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -128.663984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.663984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.663984 (E_RNA) where: Base-Base interactions energy: -41.847 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.363 local terms energy: -86.492451 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -119.518709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.518709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.518709 (E_RNA) where: Base-Base interactions energy: -40.996 where: short stacking energy: -37.559 Base-Backbone interact. energy: -0.382 local terms energy: -78.140663 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -132.398409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.398409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.398409 (E_RNA) where: Base-Base interactions energy: -53.877 where: short stacking energy: -34.849 Base-Backbone interact. energy: -0.518 local terms energy: -78.003886 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -478.940729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.940729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.940729 (E_RNA) where: Base-Base interactions energy: -334.240 where: short stacking energy: -132.597 Base-Backbone interact. energy: -0.239 local terms energy: -144.461281 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -468.853169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.853169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.853169 (E_RNA) where: Base-Base interactions energy: -334.364 where: short stacking energy: -135.633 Base-Backbone interact. energy: -0.094 local terms energy: -134.395007 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -41.412 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -464.031920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.031920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.031920 (E_RNA) where: Base-Base interactions energy: -331.143 where: short stacking energy: -127.731 Base-Backbone interact. energy: -0.171 local terms energy: -132.718656 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -36.949 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: 35 Temperature: 1.050000 Total energy: -449.909966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.909966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.909966 (E_RNA) where: Base-Base interactions energy: -321.301 where: short stacking energy: -128.526 Base-Backbone interact. energy: -0.156 local terms energy: -129.565628 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -410.771556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.771556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.771556 (E_RNA) where: Base-Base interactions energy: -285.304 where: short stacking energy: -108.184 Base-Backbone interact. energy: -0.284 local terms energy: -126.186995 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -286.756601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.756601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.756601 (E_RNA) where: Base-Base interactions energy: -186.927 where: short stacking energy: -83.693 Base-Backbone interact. energy: -0.112 local terms energy: -100.334404 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -19.060 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: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -222.506930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.506930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.506930 (E_RNA) where: Base-Base interactions energy: -129.637 where: short stacking energy: -63.719 Base-Backbone interact. energy: -0.111 local terms energy: -92.759314 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -164.505574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.505574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.505574 (E_RNA) where: Base-Base interactions energy: -94.536 where: short stacking energy: -46.646 Base-Backbone interact. energy: -0.398 local terms energy: -69.570904 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -128.882922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.882922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.882922 (E_RNA) where: Base-Base interactions energy: -58.047 where: short stacking energy: -47.819 Base-Backbone interact. energy: -0.287 local terms energy: -70.548628 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -13.944 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: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -112.932782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.932782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.932782 (E_RNA) where: Base-Base interactions energy: -38.837 where: short stacking energy: -25.122 Base-Backbone interact. energy: 0.082 local terms energy: -74.419278 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -20.714 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: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -480.277320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.277320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.277320 (E_RNA) where: Base-Base interactions energy: -352.615 where: short stacking energy: -138.716 Base-Backbone interact. energy: -0.263 local terms energy: -127.399631 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -43.619 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -473.102579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.102579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.102579 (E_RNA) where: Base-Base interactions energy: -331.572 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.006 local terms energy: -143.107505 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -479.779994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.779994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.779994 (E_RNA) where: Base-Base interactions energy: -338.005 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.773 local terms energy: -141.001285 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -42.665 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: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -446.044057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.044057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.044057 (E_RNA) where: Base-Base interactions energy: -322.580 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.041 local terms energy: -124.116205 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -389.523233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.523233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.523233 (E_RNA) where: Base-Base interactions energy: -272.998 where: short stacking energy: -104.240 Base-Backbone interact. energy: -0.439 local terms energy: -116.085351 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -30.967 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: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -308.430852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.430852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.430852 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -82.916 Base-Backbone interact. energy: -0.358 local terms energy: -106.366266 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -186.737962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.737962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.737962 (E_RNA) where: Base-Base interactions energy: -86.144 where: short stacking energy: -42.693 Base-Backbone interact. energy: 0.587 local terms energy: -101.180542 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -162.144846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.144846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.144846 (E_RNA) where: Base-Base interactions energy: -82.709 where: short stacking energy: -45.575 Base-Backbone interact. energy: -0.457 local terms energy: -79.763117 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -123.679577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.679577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.679577 (E_RNA) where: Base-Base interactions energy: -47.884 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.851 local terms energy: -74.943941 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -121.547043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.547043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.547043 (E_RNA) where: Base-Base interactions energy: -47.732 where: short stacking energy: -17.203 Base-Backbone interact. energy: -0.633 local terms energy: -73.182038 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -3.425 tors. eta vs tors. theta energy: 4.669 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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -473.868136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.868136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.868136 (E_RNA) where: Base-Base interactions energy: -340.282 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.139 local terms energy: -133.447032 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -38.940 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -481.788845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.788845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.788845 (E_RNA) where: Base-Base interactions energy: -343.818 where: short stacking energy: -127.833 Base-Backbone interact. energy: 0.299 local terms energy: -138.269539 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -39.381 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -463.617506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.617506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.617506 (E_RNA) where: Base-Base interactions energy: -321.241 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.088 local terms energy: -143.007780 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -464.236472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.236472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.236472 (E_RNA) where: Base-Base interactions energy: -330.356 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.239 local terms energy: -134.516328 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -369.035825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.035825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.035825 (E_RNA) where: Base-Base interactions energy: -260.756 where: short stacking energy: -98.776 Base-Backbone interact. energy: -0.409 local terms energy: -108.038237 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -15.895 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: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -316.874981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.874981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.874981 (E_RNA) where: Base-Base interactions energy: -205.915 where: short stacking energy: -84.689 Base-Backbone interact. energy: -1.477 local terms energy: -109.483418 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -203.867680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.867680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.867680 (E_RNA) where: Base-Base interactions energy: -125.257 where: short stacking energy: -56.502 Base-Backbone interact. energy: -0.194 local terms energy: -78.417012 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: 0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -124.594147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.594147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.594147 (E_RNA) where: Base-Base interactions energy: -42.061 where: short stacking energy: -28.564 Base-Backbone interact. energy: 0.624 local terms energy: -83.201765 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -142.174195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.174195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.174195 (E_RNA) where: Base-Base interactions energy: -67.836 where: short stacking energy: -36.048 Base-Backbone interact. energy: -1.841 local terms energy: -72.497689 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -14.114 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: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -120.041216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.041216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.041216 (E_RNA) where: Base-Base interactions energy: -48.689 where: short stacking energy: -40.175 Base-Backbone interact. energy: -0.924 local terms energy: -70.428049 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -490.608713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.608713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.608713 (E_RNA) where: Base-Base interactions energy: -351.240 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.055 local terms energy: -139.314324 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -43.738 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -463.219344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.219344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.219344 (E_RNA) where: Base-Base interactions energy: -329.968 where: short stacking energy: -126.329 Base-Backbone interact. energy: -1.010 local terms energy: -132.241410 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -35.494 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: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -469.908177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.908177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.908177 (E_RNA) where: Base-Base interactions energy: -328.049 where: short stacking energy: -130.458 Base-Backbone interact. energy: -0.018 local terms energy: -141.840729 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -42.815 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: 38 Temperature: 1.050000 Total energy: -454.477372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.477372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.477372 (E_RNA) where: Base-Base interactions energy: -315.978 where: short stacking energy: -130.379 Base-Backbone interact. energy: -0.165 local terms energy: -138.334192 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -41.772 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -380.977442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.977442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.977442 (E_RNA) where: Base-Base interactions energy: -271.943 where: short stacking energy: -110.701 Base-Backbone interact. energy: -0.201 local terms energy: -108.833411 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -315.555137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.555137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.555137 (E_RNA) where: Base-Base interactions energy: -212.056 where: short stacking energy: -78.582 Base-Backbone interact. energy: 2.156 local terms energy: -105.654669 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -19.888 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -128.898095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.898095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.898095 (E_RNA) where: Base-Base interactions energy: -41.859 where: short stacking energy: -31.036 Base-Backbone interact. energy: -0.187 local terms energy: -86.851781 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -5.351 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: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -215.950878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.950878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.950878 (E_RNA) where: Base-Base interactions energy: -125.936 where: short stacking energy: -53.960 Base-Backbone interact. energy: -0.307 local terms energy: -90.005844 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -8.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -136.018928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.018928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.018928 (E_RNA) where: Base-Base interactions energy: -64.617 where: short stacking energy: -33.730 Base-Backbone interact. energy: -1.042 local terms energy: -70.360663 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: 3.333 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: 38 Temperature: 1.350000 Total energy: -111.162603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.162603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.162603 (E_RNA) where: Base-Base interactions energy: -51.012 where: short stacking energy: -33.486 Base-Backbone interact. energy: 4.935 local terms energy: -65.089043 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -11.458 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: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -494.924638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.924638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.924638 (E_RNA) where: Base-Base interactions energy: -353.111 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.172 local terms energy: -141.641800 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -42.694 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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -479.270371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.270371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.270371 (E_RNA) where: Base-Base interactions energy: -347.938 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.010 local terms energy: -131.322781 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.659 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -460.123971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.123971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.123971 (E_RNA) where: Base-Base interactions energy: -318.603 where: short stacking energy: -125.004 Base-Backbone interact. energy: -0.005 local terms energy: -141.516870 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -462.296470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.296470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.296470 (E_RNA) where: Base-Base interactions energy: -320.075 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.029 local terms energy: -142.191675 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -371.288108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.288108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.288108 (E_RNA) where: Base-Base interactions energy: -254.644 where: short stacking energy: -111.049 Base-Backbone interact. energy: 0.998 local terms energy: -117.641970 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -286.741693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.741693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.741693 (E_RNA) where: Base-Base interactions energy: -196.104 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.282 local terms energy: -90.482548 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -160.578213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.578213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.578213 (E_RNA) where: Base-Base interactions energy: -84.402 where: short stacking energy: -33.362 Base-Backbone interact. energy: -0.595 local terms energy: -75.581342 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: 1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -263.051685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.051685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.051685 (E_RNA) where: Base-Base interactions energy: -162.257 where: short stacking energy: -61.814 Base-Backbone interact. energy: -0.261 local terms energy: -100.827769 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -17.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -124.410624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.410624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.410624 (E_RNA) where: Base-Base interactions energy: -49.234 where: short stacking energy: -35.397 Base-Backbone interact. energy: 2.174 local terms energy: -77.350689 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -15.009 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: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -112.536094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.536094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.536094 (E_RNA) where: Base-Base interactions energy: -45.783 where: short stacking energy: -37.561 Base-Backbone interact. energy: 0.479 local terms energy: -67.231344 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -483.202925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.202925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.202925 (E_RNA) where: Base-Base interactions energy: -346.898 where: short stacking energy: -135.991 Base-Backbone interact. energy: -0.125 local terms energy: -136.433674 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -479.257870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.257870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.257870 (E_RNA) where: Base-Base interactions energy: -350.944 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.009 local terms energy: -128.305645 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -38.559 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: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -469.656072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.656072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.656072 (E_RNA) where: Base-Base interactions energy: -330.839 where: short stacking energy: -128.509 Base-Backbone interact. energy: -0.678 local terms energy: -138.227830 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -462.417208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.417208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.417208 (E_RNA) where: Base-Base interactions energy: -326.691 where: short stacking energy: -129.308 Base-Backbone interact. energy: -0.004 local terms energy: -135.730309 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -366.562130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.562130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.562130 (E_RNA) where: Base-Base interactions energy: -248.018 where: short stacking energy: -109.890 Base-Backbone interact. energy: -0.184 local terms energy: -118.939248 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -304.167968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.167968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.167968 (E_RNA) where: Base-Base interactions energy: -208.895 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.315 local terms energy: -96.271492 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -273.367305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.367305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.367305 (E_RNA) where: Base-Base interactions energy: -184.202 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.438 local terms energy: -88.727828 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -12.799 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -144.649589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.649589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.649589 (E_RNA) where: Base-Base interactions energy: -73.686 where: short stacking energy: -29.924 Base-Backbone interact. energy: 0.851 local terms energy: -71.814393 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: 6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -110.368813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.368813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.368813 (E_RNA) where: Base-Base interactions energy: -34.864 where: short stacking energy: -28.494 Base-Backbone interact. energy: -0.284 local terms energy: -75.221070 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: 0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -121.762008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.762008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.762008 (E_RNA) where: Base-Base interactions energy: -52.128 where: short stacking energy: -39.899 Base-Backbone interact. energy: -0.606 local terms energy: -69.028213 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -3.076 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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -489.950261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.950261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.950261 (E_RNA) where: Base-Base interactions energy: -347.490 where: short stacking energy: -134.065 Base-Backbone interact. energy: -0.190 local terms energy: -145.848729 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -471.705128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.705128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.705128 (E_RNA) where: Base-Base interactions energy: -335.699 where: short stacking energy: -126.533 Base-Backbone interact. energy: -0.003 local terms energy: -136.002991 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -462.324782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.324782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.324782 (E_RNA) where: Base-Base interactions energy: -328.659 where: short stacking energy: -135.956 Base-Backbone interact. energy: -0.019 local terms energy: -133.647348 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -42.591 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: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -464.677917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.677917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.677917 (E_RNA) where: Base-Base interactions energy: -329.439 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.008 local terms energy: -135.230744 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -376.520412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.520412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.520412 (E_RNA) where: Base-Base interactions energy: -260.459 where: short stacking energy: -94.483 Base-Backbone interact. energy: -0.382 local terms energy: -115.679993 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -23.273 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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -312.120863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.120863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.120863 (E_RNA) where: Base-Base interactions energy: -218.446 where: short stacking energy: -80.929 Base-Backbone interact. energy: 0.830 local terms energy: -94.504702 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -271.323021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.323021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.323021 (E_RNA) where: Base-Base interactions energy: -172.227 where: short stacking energy: -71.687 Base-Backbone interact. energy: -1.362 local terms energy: -97.733202 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -14.598 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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -141.240814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.240814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.240814 (E_RNA) where: Base-Base interactions energy: -55.847 where: short stacking energy: -45.927 Base-Backbone interact. energy: -0.502 local terms energy: -84.891914 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -138.087983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.087983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.087983 (E_RNA) where: Base-Base interactions energy: -42.374 where: short stacking energy: -36.634 Base-Backbone interact. energy: -0.060 local terms energy: -95.653539 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: 0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -120.078200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.078200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.078200 (E_RNA) where: Base-Base interactions energy: -53.174 where: short stacking energy: -16.980 Base-Backbone interact. energy: -1.217 local terms energy: -65.687955 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: 6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -483.626398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.626398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.626398 (E_RNA) where: Base-Base interactions energy: -347.382 where: short stacking energy: -131.213 Base-Backbone interact. energy: -0.084 local terms energy: -136.497437 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -471.105148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.105148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.105148 (E_RNA) where: Base-Base interactions energy: -332.414 where: short stacking energy: -133.908 Base-Backbone interact. energy: -0.045 local terms energy: -138.646651 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -41.811 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: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -464.236804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.236804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.236804 (E_RNA) where: Base-Base interactions energy: -334.605 where: short stacking energy: -125.576 Base-Backbone interact. energy: -0.206 local terms energy: -130.316520 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -449.590341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.590341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.590341 (E_RNA) where: Base-Base interactions energy: -329.341 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.961 local terms energy: -119.288454 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -410.765755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.765755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.765755 (E_RNA) where: Base-Base interactions energy: -293.702 where: short stacking energy: -117.823 Base-Backbone interact. energy: 0.983 local terms energy: -118.459161 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -289.452507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.452507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.452507 (E_RNA) where: Base-Base interactions energy: -187.682 where: short stacking energy: -74.435 Base-Backbone interact. energy: -0.410 local terms energy: -101.360159 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -316.152186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.152186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.152186 (E_RNA) where: Base-Base interactions energy: -214.005 where: short stacking energy: -84.176 Base-Backbone interact. energy: 1.462 local terms energy: -103.608577 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -139.075927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.075927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.075927 (E_RNA) where: Base-Base interactions energy: -67.338 where: short stacking energy: -22.168 Base-Backbone interact. energy: -1.610 local terms energy: -70.128322 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -10.911 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: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -118.365942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.365942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.365942 (E_RNA) where: Base-Base interactions energy: -51.787 where: short stacking energy: -29.641 Base-Backbone interact. energy: -0.878 local terms energy: -65.700780 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: 5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -131.346432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.346432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.346432 (E_RNA) where: Base-Base interactions energy: -48.408 where: short stacking energy: -32.078 Base-Backbone interact. energy: -0.359 local terms energy: -82.580156 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -487.467490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.467490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.467490 (E_RNA) where: Base-Base interactions energy: -350.726 where: short stacking energy: -137.012 Base-Backbone interact. energy: -0.087 local terms energy: -136.654843 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -483.704205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.704205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.704205 (E_RNA) where: Base-Base interactions energy: -347.369 where: short stacking energy: -130.395 Base-Backbone interact. energy: -0.629 local terms energy: -135.706225 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -471.559663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.559663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.559663 (E_RNA) where: Base-Base interactions energy: -340.926 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.007 local terms energy: -130.627317 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -465.018894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.018894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.018894 (E_RNA) where: Base-Base interactions energy: -327.312 where: short stacking energy: -128.288 Base-Backbone interact. energy: -0.008 local terms energy: -137.698841 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -41.503 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: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -412.043648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.043648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.043648 (E_RNA) where: Base-Base interactions energy: -284.661 where: short stacking energy: -115.715 Base-Backbone interact. energy: -0.023 local terms energy: -130.588750 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -355.647399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.647399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.647399 (E_RNA) where: Base-Base interactions energy: -242.415 where: short stacking energy: -93.403 Base-Backbone interact. energy: -0.123 local terms energy: -113.110307 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -27.636 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: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -303.422950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.422950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.422950 (E_RNA) where: Base-Base interactions energy: -192.911 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.434 local terms energy: -110.077695 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -134.368208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.368208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.368208 (E_RNA) where: Base-Base interactions energy: -55.455 where: short stacking energy: -39.997 Base-Backbone interact. energy: 0.079 local terms energy: -79.338958 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -120.519008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.519008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.519008 (E_RNA) where: Base-Base interactions energy: -44.904 where: short stacking energy: -43.758 Base-Backbone interact. energy: -0.268 local terms energy: -75.347545 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -13.790 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: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -116.312441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.312441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.312441 (E_RNA) where: Base-Base interactions energy: -34.134 where: short stacking energy: -30.043 Base-Backbone interact. energy: -0.396 local terms energy: -81.816303 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: 3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -482.493504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.493504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.493504 (E_RNA) where: Base-Base interactions energy: -348.182 where: short stacking energy: -133.657 Base-Backbone interact. energy: 0.364 local terms energy: -134.675936 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -470.477565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.477565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.477565 (E_RNA) where: Base-Base interactions energy: -333.372 where: short stacking energy: -126.284 Base-Backbone interact. energy: -0.076 local terms energy: -137.029929 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -482.311688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.311688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.311688 (E_RNA) where: Base-Base interactions energy: -345.645 where: short stacking energy: -129.725 Base-Backbone interact. energy: -0.053 local terms energy: -136.613263 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -41.655 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -461.860039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.860039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.860039 (E_RNA) where: Base-Base interactions energy: -324.237 where: short stacking energy: -128.592 Base-Backbone interact. energy: -0.004 local terms energy: -137.619174 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -426.821454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.821454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.821454 (E_RNA) where: Base-Base interactions energy: -307.543 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.001 local terms energy: -119.277490 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -429.817202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.817202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.817202 (E_RNA) where: Base-Base interactions energy: -295.450 where: short stacking energy: -118.680 Base-Backbone interact. energy: 0.318 local terms energy: -134.684815 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -309.250023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.250023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.250023 (E_RNA) where: Base-Base interactions energy: -204.902 where: short stacking energy: -91.317 Base-Backbone interact. energy: -0.342 local terms energy: -105.499206 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -146.566429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.566429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.566429 (E_RNA) where: Base-Base interactions energy: -65.070 where: short stacking energy: -34.382 Base-Backbone interact. energy: -0.611 local terms energy: -81.079963 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -128.703019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.703019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.703019 (E_RNA) where: Base-Base interactions energy: -57.716 where: short stacking energy: -47.004 Base-Backbone interact. energy: 0.290 local terms energy: -73.067905 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -116.612008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.612008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.612008 (E_RNA) where: Base-Base interactions energy: -36.091 where: short stacking energy: -27.377 Base-Backbone interact. energy: -0.959 local terms energy: -79.561428 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: 3.789 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: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -492.512505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.512505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.512505 (E_RNA) where: Base-Base interactions energy: -353.912 where: short stacking energy: -138.373 Base-Backbone interact. energy: -0.107 local terms energy: -139.259046 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -475.573013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.573013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.573013 (E_RNA) where: Base-Base interactions energy: -324.848 where: short stacking energy: -124.399 Base-Backbone interact. energy: -0.016 local terms energy: -150.807033 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -464.231600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.231600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.231600 (E_RNA) where: Base-Base interactions energy: -329.402 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.162 local terms energy: -134.667312 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -450.916236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.916236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.916236 (E_RNA) where: Base-Base interactions energy: -313.218 where: short stacking energy: -118.233 Base-Backbone interact. energy: 0.540 local terms energy: -138.238097 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -455.038389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.038389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.038389 (E_RNA) where: Base-Base interactions energy: -316.082 where: short stacking energy: -123.977 Base-Backbone interact. energy: -0.512 local terms energy: -138.443834 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -438.541926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.541926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.541926 (E_RNA) where: Base-Base interactions energy: -305.618 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.100 local terms energy: -132.823233 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -40.859 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: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -308.032063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.032063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.032063 (E_RNA) where: Base-Base interactions energy: -211.533 where: short stacking energy: -90.749 Base-Backbone interact. energy: 2.968 local terms energy: -99.466775 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -126.476292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.476292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.476292 (E_RNA) where: Base-Base interactions energy: -43.220 where: short stacking energy: -34.929 Base-Backbone interact. energy: 3.415 local terms energy: -86.671266 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -130.916089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.916089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.916089 (E_RNA) where: Base-Base interactions energy: -46.465 where: short stacking energy: -34.150 Base-Backbone interact. energy: -0.190 local terms energy: -84.260363 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -102.686303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.686303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.686303 (E_RNA) where: Base-Base interactions energy: -32.551 where: short stacking energy: -23.012 Base-Backbone interact. energy: -0.333 local terms energy: -69.802613 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: 4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -474.931490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.931490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.931490 (E_RNA) where: Base-Base interactions energy: -331.174 where: short stacking energy: -131.107 Base-Backbone interact. energy: -0.050 local terms energy: -147.022308 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -484.198051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.198051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.198051 (E_RNA) where: Base-Base interactions energy: -349.126 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.111 local terms energy: -136.988939 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -473.936553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.936553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.936553 (E_RNA) where: Base-Base interactions energy: -341.382 where: short stacking energy: -136.512 Base-Backbone interact. energy: -0.035 local terms energy: -132.518964 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -464.328363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.328363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.328363 (E_RNA) where: Base-Base interactions energy: -329.397 where: short stacking energy: -131.300 Base-Backbone interact. energy: -0.059 local terms energy: -134.872137 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -41.737 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: 46 Temperature: 1.100000 Total energy: -449.018018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.018018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.018018 (E_RNA) where: Base-Base interactions energy: -320.267 where: short stacking energy: -129.484 Base-Backbone interact. energy: 0.790 local terms energy: -129.541120 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -439.774562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.774562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.774562 (E_RNA) where: Base-Base interactions energy: -314.948 where: short stacking energy: -126.006 Base-Backbone interact. energy: 0.108 local terms energy: -124.933758 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -292.884808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.884808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.884808 (E_RNA) where: Base-Base interactions energy: -198.353 where: short stacking energy: -77.503 Base-Backbone interact. energy: 1.798 local terms energy: -96.330444 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -164.703956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.703956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.703956 (E_RNA) where: Base-Base interactions energy: -74.554 where: short stacking energy: -38.205 Base-Backbone interact. energy: -0.855 local terms energy: -89.294646 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -111.246966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.246966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.246966 (E_RNA) where: Base-Base interactions energy: -38.934 where: short stacking energy: -27.435 Base-Backbone interact. energy: -0.469 local terms energy: -73.719705 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -123.526975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.526975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.526975 (E_RNA) where: Base-Base interactions energy: -54.133 where: short stacking energy: -32.764 Base-Backbone interact. energy: -0.233 local terms energy: -69.508907 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -12.558 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: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -480.674580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.674580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.674580 (E_RNA) where: Base-Base interactions energy: -345.137 where: short stacking energy: -132.953 Base-Backbone interact. energy: -0.984 local terms energy: -134.553882 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -476.964850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.964850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.964850 (E_RNA) where: Base-Base interactions energy: -337.353 where: short stacking energy: -127.660 Base-Backbone interact. energy: -0.204 local terms energy: -139.407936 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -471.612086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.612086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.612086 (E_RNA) where: Base-Base interactions energy: -337.096 where: short stacking energy: -129.983 Base-Backbone interact. energy: -1.077 local terms energy: -133.438972 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -38.321 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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -461.513318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.513318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.513318 (E_RNA) where: Base-Base interactions energy: -329.592 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.003 local terms energy: -133.707590 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -457.684253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.684253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.684253 (E_RNA) where: Base-Base interactions energy: -334.281 where: short stacking energy: -135.144 Base-Backbone interact. energy: 1.059 local terms energy: -124.462220 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -445.049604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.049604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.049604 (E_RNA) where: Base-Base interactions energy: -323.394 where: short stacking energy: -123.863 Base-Backbone interact. energy: -0.595 local terms energy: -121.060716 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -294.134476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.134476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.134476 (E_RNA) where: Base-Base interactions energy: -190.102 where: short stacking energy: -83.228 Base-Backbone interact. energy: -0.266 local terms energy: -103.766364 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -21.221 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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -141.063844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.063844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.063844 (E_RNA) where: Base-Base interactions energy: -59.836 where: short stacking energy: -33.510 Base-Backbone interact. energy: 0.963 local terms energy: -82.645833 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -152.810876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.810876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.810876 (E_RNA) where: Base-Base interactions energy: -81.991 where: short stacking energy: -46.060 Base-Backbone interact. energy: -0.391 local terms energy: -70.428583 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -10.546 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -109.351153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.351153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.351153 (E_RNA) where: Base-Base interactions energy: -41.959 where: short stacking energy: -34.666 Base-Backbone interact. energy: -0.530 local terms energy: -66.862388 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -6.539 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: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -488.798656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.798656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.798656 (E_RNA) where: Base-Base interactions energy: -353.847 where: short stacking energy: -133.921 Base-Backbone interact. energy: -0.099 local terms energy: -134.852939 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -39.839 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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -480.303012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.303012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.303012 (E_RNA) where: Base-Base interactions energy: -345.125 where: short stacking energy: -130.793 Base-Backbone interact. energy: -0.117 local terms energy: -135.060837 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -468.406399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.406399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.406399 (E_RNA) where: Base-Base interactions energy: -331.424 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.002 local terms energy: -136.980945 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -40.746 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: 48 Temperature: 1.050000 Total energy: -463.619295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.619295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.619295 (E_RNA) where: Base-Base interactions energy: -335.191 where: short stacking energy: -124.567 Base-Backbone interact. energy: -0.086 local terms energy: -129.253301 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -450.833143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.833143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.833143 (E_RNA) where: Base-Base interactions energy: -321.908 where: short stacking energy: -126.082 Base-Backbone interact. energy: -0.088 local terms energy: -128.898652 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -451.540933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.540933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.540933 (E_RNA) where: Base-Base interactions energy: -311.703 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.004 local terms energy: -139.834473 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -304.605873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.605873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.605873 (E_RNA) where: Base-Base interactions energy: -191.839 where: short stacking energy: -84.257 Base-Backbone interact. energy: -0.315 local terms energy: -112.451781 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -135.420164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.420164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.420164 (E_RNA) where: Base-Base interactions energy: -52.436 where: short stacking energy: -47.004 Base-Backbone interact. energy: 0.321 local terms energy: -83.304873 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -10.959 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: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -122.064954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.064954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.064954 (E_RNA) where: Base-Base interactions energy: -45.800 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.821 local terms energy: -75.722534 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -18.358 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: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -111.649358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.649358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.649358 (E_RNA) where: Base-Base interactions energy: -41.640 where: short stacking energy: -30.075 Base-Backbone interact. energy: -0.549 local terms energy: -69.460085 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: 1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -489.649386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.649386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.649386 (E_RNA) where: Base-Base interactions energy: -346.045 where: short stacking energy: -129.277 Base-Backbone interact. energy: -0.080 local terms energy: -143.524206 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -475.987376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.987376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.987376 (E_RNA) where: Base-Base interactions energy: -334.565 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.164 local terms energy: -141.615006 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -472.384098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.384098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.384098 (E_RNA) where: Base-Base interactions energy: -323.594 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.110 local terms energy: -148.679996 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -40.515 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: 49 Temperature: 1.050000 Total energy: -468.652899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.652899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.652899 (E_RNA) where: Base-Base interactions energy: -334.756 where: short stacking energy: -124.119 Base-Backbone interact. energy: -0.018 local terms energy: -133.878899 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -460.885764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.885764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.885764 (E_RNA) where: Base-Base interactions energy: -327.053 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.018 local terms energy: -133.815043 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -447.388230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.388230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.388230 (E_RNA) where: Base-Base interactions energy: -336.743 where: short stacking energy: -124.795 Base-Backbone interact. energy: -0.034 local terms energy: -110.610537 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -36.201 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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -293.880223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.880223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.880223 (E_RNA) where: Base-Base interactions energy: -194.285 where: short stacking energy: -77.272 Base-Backbone interact. energy: 0.438 local terms energy: -101.837105 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -120.131194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.131194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.131194 (E_RNA) where: Base-Base interactions energy: -45.666 where: short stacking energy: -33.015 Base-Backbone interact. energy: 2.603 local terms energy: -77.067649 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: 1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -112.787603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.787603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.787603 (E_RNA) where: Base-Base interactions energy: -36.157 where: short stacking energy: -34.324 Base-Backbone interact. energy: -0.411 local terms energy: -77.591631 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -125.840147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.840147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.840147 (E_RNA) where: Base-Base interactions energy: -48.751 where: short stacking energy: -40.005 Base-Backbone interact. energy: -0.625 local terms energy: -76.464246 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -12.480 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -481.859323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.859323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.859323 (E_RNA) where: Base-Base interactions energy: -341.090 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.002 local terms energy: -141.451292 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -480.801015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.801015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.801015 (E_RNA) where: Base-Base interactions energy: -347.699 where: short stacking energy: -135.043 Base-Backbone interact. energy: -0.062 local terms energy: -133.039658 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -39.397 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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -475.640486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.640486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.640486 (E_RNA) where: Base-Base interactions energy: -338.087 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.000 local terms energy: -137.726198 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -462.968712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.968712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.968712 (E_RNA) where: Base-Base interactions energy: -335.597 where: short stacking energy: -125.838 Base-Backbone interact. energy: -0.537 local terms energy: -126.834552 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -466.825395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.825395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.825395 (E_RNA) where: Base-Base interactions energy: -333.240 where: short stacking energy: -126.846 Base-Backbone interact. energy: -0.299 local terms energy: -133.286291 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -36.103 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -450.751177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.751177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.751177 (E_RNA) where: Base-Base interactions energy: -317.941 where: short stacking energy: -126.283 Base-Backbone interact. energy: -0.001 local terms energy: -132.809307 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -291.575935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.575935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.575935 (E_RNA) where: Base-Base interactions energy: -195.688 where: short stacking energy: -88.106 Base-Backbone interact. energy: -0.306 local terms energy: -95.582553 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -150.664651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.664651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.664651 (E_RNA) where: Base-Base interactions energy: -69.065 where: short stacking energy: -42.364 Base-Backbone interact. energy: -0.271 local terms energy: -81.328170 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -3.700 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -122.408428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.408428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.408428 (E_RNA) where: Base-Base interactions energy: -67.453 where: short stacking energy: -35.689 Base-Backbone interact. energy: -1.500 local terms energy: -53.454776 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -136.276628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.276628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.276628 (E_RNA) where: Base-Base interactions energy: -71.840 where: short stacking energy: -39.496 Base-Backbone interact. energy: -0.316 local terms energy: -64.120929 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -4.428 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -484.549907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.549907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.549907 (E_RNA) where: Base-Base interactions energy: -340.941 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.041 local terms energy: -143.567959 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -43.472 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -468.086432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.086432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.086432 (E_RNA) where: Base-Base interactions energy: -333.883 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.132 local terms energy: -134.071519 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -465.917138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.917138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.917138 (E_RNA) where: Base-Base interactions energy: -333.357 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.105 local terms energy: -132.455238 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -460.394130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.394130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.394130 (E_RNA) where: Base-Base interactions energy: -330.290 where: short stacking energy: -133.363 Base-Backbone interact. energy: -0.082 local terms energy: -130.022110 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -445.319352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.319352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.319352 (E_RNA) where: Base-Base interactions energy: -314.326 where: short stacking energy: -124.810 Base-Backbone interact. energy: -0.049 local terms energy: -130.944389 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -36.513 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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -462.781440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.781440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.781440 (E_RNA) where: Base-Base interactions energy: -327.224 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.028 local terms energy: -135.529924 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -39.366 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: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -334.315104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.315104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.315104 (E_RNA) where: Base-Base interactions energy: -208.514 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.579 local terms energy: -125.221971 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -137.445047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.445047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.445047 (E_RNA) where: Base-Base interactions energy: -70.614 where: short stacking energy: -31.019 Base-Backbone interact. energy: 0.914 local terms energy: -67.745631 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: 1.299 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: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -123.109132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.109132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.109132 (E_RNA) where: Base-Base interactions energy: -62.027 where: short stacking energy: -24.433 Base-Backbone interact. energy: -0.726 local terms energy: -61.496778 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: 7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -107.095400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.095400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.095400 (E_RNA) where: Base-Base interactions energy: -46.489 where: short stacking energy: -35.538 Base-Backbone interact. energy: -0.254 local terms energy: -60.789335 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -480.622403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.622403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.622403 (E_RNA) where: Base-Base interactions energy: -341.480 where: short stacking energy: -125.649 Base-Backbone interact. energy: -0.661 local terms energy: -138.704727 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -471.203841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.203841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.203841 (E_RNA) where: Base-Base interactions energy: -330.742 where: short stacking energy: -136.441 Base-Backbone interact. energy: -0.174 local terms energy: -140.288463 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -465.118655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.118655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.118655 (E_RNA) where: Base-Base interactions energy: -337.605 where: short stacking energy: -140.918 Base-Backbone interact. energy: -0.102 local terms energy: -128.647963 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -470.878602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.878602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.878602 (E_RNA) where: Base-Base interactions energy: -335.498 where: short stacking energy: -126.480 Base-Backbone interact. energy: -0.202 local terms energy: -135.178593 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -41.513 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -449.089684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.089684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.089684 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.068 local terms energy: -126.562068 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -436.758018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.758018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.758018 (E_RNA) where: Base-Base interactions energy: -312.499 where: short stacking energy: -117.856 Base-Backbone interact. energy: -0.007 local terms energy: -124.251928 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -285.434542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.434542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.434542 (E_RNA) where: Base-Base interactions energy: -187.506 where: short stacking energy: -76.278 Base-Backbone interact. energy: 0.351 local terms energy: -98.280271 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -159.050211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.050211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.050211 (E_RNA) where: Base-Base interactions energy: -79.275 where: short stacking energy: -36.079 Base-Backbone interact. energy: -0.571 local terms energy: -79.204524 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -9.305 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: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -106.896514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.896514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.896514 (E_RNA) where: Base-Base interactions energy: -34.057 where: short stacking energy: -23.959 Base-Backbone interact. energy: 0.305 local terms energy: -73.144566 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: 0.066 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: 52 Temperature: 1.350000 Total energy: -111.236953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.236953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.236953 (E_RNA) where: Base-Base interactions energy: -45.653 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.412 local terms energy: -65.171878 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -486.373743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.373743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.373743 (E_RNA) where: Base-Base interactions energy: -342.902 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.044 local terms energy: -144.960469 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -469.092853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.092853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.092853 (E_RNA) where: Base-Base interactions energy: -335.226 where: short stacking energy: -130.733 Base-Backbone interact. energy: -0.216 local terms energy: -133.651367 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -467.624625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.624625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.624625 (E_RNA) where: Base-Base interactions energy: -341.161 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.001 local terms energy: -126.462986 where: bonds (distance) C4'-P energy: -9.729 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -456.422574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.422574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.422574 (E_RNA) where: Base-Base interactions energy: -330.355 where: short stacking energy: -127.228 Base-Backbone interact. energy: -0.002 local terms energy: -126.065851 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -41.128 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: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -463.842917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.842917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.842917 (E_RNA) where: Base-Base interactions energy: -320.605 where: short stacking energy: -130.929 Base-Backbone interact. energy: -0.204 local terms energy: -145.469515 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -442.822528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.822528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.822528 (E_RNA) where: Base-Base interactions energy: -313.042 where: short stacking energy: -117.903 Base-Backbone interact. energy: -0.172 local terms energy: -131.441630 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -277.976221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.976221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.976221 (E_RNA) where: Base-Base interactions energy: -175.409 where: short stacking energy: -85.164 Base-Backbone interact. energy: -0.484 local terms energy: -102.082893 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -163.267719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.267719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.267719 (E_RNA) where: Base-Base interactions energy: -81.068 where: short stacking energy: -43.482 Base-Backbone interact. energy: 0.436 local terms energy: -82.635605 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -12.283 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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -121.508033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.508033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.508033 (E_RNA) where: Base-Base interactions energy: -56.856 where: short stacking energy: -38.700 Base-Backbone interact. energy: -0.011 local terms energy: -65.295732 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: 4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -117.912371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.912371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.912371 (E_RNA) where: Base-Base interactions energy: -41.975 where: short stacking energy: -32.243 Base-Backbone interact. energy: -0.231 local terms energy: -75.706156 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: 3.530 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: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -480.149860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.149860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.149860 (E_RNA) where: Base-Base interactions energy: -335.724 where: short stacking energy: -129.690 Base-Backbone interact. energy: 0.067 local terms energy: -144.492313 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -43.464 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -470.920190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.920190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.920190 (E_RNA) where: Base-Base interactions energy: -326.841 where: short stacking energy: -130.486 Base-Backbone interact. energy: -0.094 local terms energy: -144.696209 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -469.391257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.391257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.391257 (E_RNA) where: Base-Base interactions energy: -328.858 where: short stacking energy: -123.654 Base-Backbone interact. energy: -0.001 local terms energy: -140.532278 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -463.564717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.564717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.564717 (E_RNA) where: Base-Base interactions energy: -332.000 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.005 local terms energy: -131.560250 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -442.094789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.094789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.094789 (E_RNA) where: Base-Base interactions energy: -311.758 where: short stacking energy: -122.934 Base-Backbone interact. energy: -0.150 local terms energy: -130.186977 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -34.602 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: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -450.894947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.894947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.894947 (E_RNA) where: Base-Base interactions energy: -329.241 where: short stacking energy: -126.228 Base-Backbone interact. energy: -0.003 local terms energy: -121.651004 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -263.128832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.128832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.128832 (E_RNA) where: Base-Base interactions energy: -175.549 where: short stacking energy: -69.035 Base-Backbone interact. energy: 0.199 local terms energy: -87.786171 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -147.114605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.114605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.114605 (E_RNA) where: Base-Base interactions energy: -56.740 where: short stacking energy: -53.153 Base-Backbone interact. energy: 0.480 local terms energy: -90.909634 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -120.208033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.208033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.208033 (E_RNA) where: Base-Base interactions energy: -38.784 where: short stacking energy: -34.964 Base-Backbone interact. energy: -0.573 local terms energy: -80.851214 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -13.185 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: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -113.615850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.615850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.615850 (E_RNA) where: Base-Base interactions energy: -34.847 where: short stacking energy: -20.193 Base-Backbone interact. energy: -1.165 local terms energy: -77.603903 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -7.865 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: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -472.306214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.306214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.306214 (E_RNA) where: Base-Base interactions energy: -335.269 where: short stacking energy: -126.381 Base-Backbone interact. energy: -0.124 local terms energy: -136.913965 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -482.082802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.082802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.082802 (E_RNA) where: Base-Base interactions energy: -344.198 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.108 local terms energy: -137.857531 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -459.234875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.234875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.234875 (E_RNA) where: Base-Base interactions energy: -325.016 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.005 local terms energy: -134.213766 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -39.514 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: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -446.940990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.940990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.940990 (E_RNA) where: Base-Base interactions energy: -313.058 where: short stacking energy: -126.970 Base-Backbone interact. energy: -0.294 local terms energy: -133.588818 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -461.575307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.575307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.575307 (E_RNA) where: Base-Base interactions energy: -327.030 where: short stacking energy: -132.292 Base-Backbone interact. energy: -0.001 local terms energy: -134.544594 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -41.548 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -445.478586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.478586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.478586 (E_RNA) where: Base-Base interactions energy: -323.632 where: short stacking energy: -132.108 Base-Backbone interact. energy: -0.002 local terms energy: -121.844232 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -267.527980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.527980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.527980 (E_RNA) where: Base-Base interactions energy: -167.290 where: short stacking energy: -66.656 Base-Backbone interact. energy: -1.545 local terms energy: -98.693223 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -128.958302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.958302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.958302 (E_RNA) where: Base-Base interactions energy: -39.538 where: short stacking energy: -39.538 Base-Backbone interact. energy: -0.204 local terms energy: -89.215649 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -12.106 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: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -121.848527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.848527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.848527 (E_RNA) where: Base-Base interactions energy: -50.550 where: short stacking energy: -26.574 Base-Backbone interact. energy: 0.228 local terms energy: -76.925947 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -10.394 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: 5.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -130.508047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.508047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.508047 (E_RNA) where: Base-Base interactions energy: -62.695 where: short stacking energy: -32.683 Base-Backbone interact. energy: -0.382 local terms energy: -67.430946 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -4.950 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: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -476.204538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.204538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.204538 (E_RNA) where: Base-Base interactions energy: -341.330 where: short stacking energy: -128.779 Base-Backbone interact. energy: 0.098 local terms energy: -134.972037 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -486.075906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.075906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.075906 (E_RNA) where: Base-Base interactions energy: -339.747 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.030 local terms energy: -147.078709 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -467.775812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.775812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.775812 (E_RNA) where: Base-Base interactions energy: -331.818 where: short stacking energy: -135.515 Base-Backbone interact. energy: -0.011 local terms energy: -136.066829 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -448.614730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.614730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.614730 (E_RNA) where: Base-Base interactions energy: -321.342 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.072 local terms energy: -127.200339 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -462.569412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.569412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.569412 (E_RNA) where: Base-Base interactions energy: -326.781 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.001 local terms energy: -135.787962 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -42.015 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -443.563954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.563954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.563954 (E_RNA) where: Base-Base interactions energy: -315.546 where: short stacking energy: -123.635 Base-Backbone interact. energy: -0.142 local terms energy: -127.875248 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -41.333 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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -289.228646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.228646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.228646 (E_RNA) where: Base-Base interactions energy: -189.280 where: short stacking energy: -77.123 Base-Backbone interact. energy: 0.679 local terms energy: -100.627616 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -132.478665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.478665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.478665 (E_RNA) where: Base-Base interactions energy: -45.276 where: short stacking energy: -39.124 Base-Backbone interact. energy: -0.440 local terms energy: -87.630182 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -126.777401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.777401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.777401 (E_RNA) where: Base-Base interactions energy: -53.581 where: short stacking energy: -34.778 Base-Backbone interact. energy: -1.616 local terms energy: -72.403098 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -109.960739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.960739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.960739 (E_RNA) where: Base-Base interactions energy: -31.221 where: short stacking energy: -23.434 Base-Backbone interact. energy: -0.349 local terms energy: -78.390820 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -0.025 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: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -470.865550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.865550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.865550 (E_RNA) where: Base-Base interactions energy: -338.178 where: short stacking energy: -132.788 Base-Backbone interact. energy: -0.045 local terms energy: -132.643161 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -477.977947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.977947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.977947 (E_RNA) where: Base-Base interactions energy: -324.968 where: short stacking energy: -131.109 Base-Backbone interact. energy: -0.003 local terms energy: -153.007161 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -469.689464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.689464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.689464 (E_RNA) where: Base-Base interactions energy: -325.471 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.041 local terms energy: -144.557168 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -462.485122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.485122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.485122 (E_RNA) where: Base-Base interactions energy: -319.451 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.002 local terms energy: -143.032226 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -446.140236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.140236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.140236 (E_RNA) where: Base-Base interactions energy: -324.591 where: short stacking energy: -125.546 Base-Backbone interact. energy: -0.288 local terms energy: -121.261759 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -441.819156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.819156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.819156 (E_RNA) where: Base-Base interactions energy: -309.906 where: short stacking energy: -127.094 Base-Backbone interact. energy: -0.018 local terms energy: -131.895681 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -278.758711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.758711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.758711 (E_RNA) where: Base-Base interactions energy: -188.578 where: short stacking energy: -81.166 Base-Backbone interact. energy: -0.530 local terms energy: -89.651506 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -15.609 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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -150.551610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.551610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.551610 (E_RNA) where: Base-Base interactions energy: -62.135 where: short stacking energy: -29.324 Base-Backbone interact. energy: 0.895 local terms energy: -89.522235 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -18.164 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: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -124.498907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.498907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.498907 (E_RNA) where: Base-Base interactions energy: -41.732 where: short stacking energy: -34.361 Base-Backbone interact. energy: -0.336 local terms energy: -82.430957 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -113.346787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.346787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.346787 (E_RNA) where: Base-Base interactions energy: -30.622 where: short stacking energy: -28.335 Base-Backbone interact. energy: -0.518 local terms energy: -82.311235 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: 4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -467.974203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.974203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.974203 (E_RNA) where: Base-Base interactions energy: -340.079 where: short stacking energy: -126.241 Base-Backbone interact. energy: -0.101 local terms energy: -127.793957 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -472.198267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.198267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.198267 (E_RNA) where: Base-Base interactions energy: -328.121 where: short stacking energy: -131.263 Base-Backbone interact. energy: -0.155 local terms energy: -144.925441 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -470.983298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.983298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.983298 (E_RNA) where: Base-Base interactions energy: -338.438 where: short stacking energy: -129.722 Base-Backbone interact. energy: -0.359 local terms energy: -132.186401 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -461.369271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.369271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.369271 (E_RNA) where: Base-Base interactions energy: -318.003 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.005 local terms energy: -143.599809 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -442.766712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.766712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.766712 (E_RNA) where: Base-Base interactions energy: -313.350 where: short stacking energy: -123.300 Base-Backbone interact. energy: -0.287 local terms energy: -129.129095 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -41.192 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: 58 Temperature: 1.150000 Total energy: -440.455893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.455893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.455893 (E_RNA) where: Base-Base interactions energy: -309.444 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.312 local terms energy: -130.700318 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -39.708 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: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -292.743439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.743439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.743439 (E_RNA) where: Base-Base interactions energy: -192.103 where: short stacking energy: -76.072 Base-Backbone interact. energy: 0.038 local terms energy: -100.677827 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -14.327 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -173.415889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.415889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.415889 (E_RNA) where: Base-Base interactions energy: -96.586 where: short stacking energy: -42.874 Base-Backbone interact. energy: -1.349 local terms energy: -75.481131 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: 3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -120.806241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.806241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.806241 (E_RNA) where: Base-Base interactions energy: -38.579 where: short stacking energy: -29.758 Base-Backbone interact. energy: -1.283 local terms energy: -80.944924 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -0.107 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: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -123.242777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.242777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.242777 (E_RNA) where: Base-Base interactions energy: -41.068 where: short stacking energy: -30.402 Base-Backbone interact. energy: 1.631 local terms energy: -83.806015 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -481.934219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.934219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.934219 (E_RNA) where: Base-Base interactions energy: -342.317 where: short stacking energy: -132.167 Base-Backbone interact. energy: -0.444 local terms energy: -139.173656 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -37.633 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: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -471.682392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.682392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.682392 (E_RNA) where: Base-Base interactions energy: -334.420 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.057 local terms energy: -137.205149 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -43.623 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: 59 Temperature: 1.000000 Total energy: -474.620408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.620408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.620408 (E_RNA) where: Base-Base interactions energy: -333.740 where: short stacking energy: -138.321 Base-Backbone interact. energy: -0.099 local terms energy: -140.781208 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -42.546 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: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -446.402912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.402912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.402912 (E_RNA) where: Base-Base interactions energy: -311.769 where: short stacking energy: -125.443 Base-Backbone interact. energy: -0.055 local terms energy: -134.578596 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -39.241 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -459.986896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.986896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.986896 (E_RNA) where: Base-Base interactions energy: -327.869 where: short stacking energy: -137.483 Base-Backbone interact. energy: 0.068 local terms energy: -132.185744 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -38.757 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -448.893073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.893073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.893073 (E_RNA) where: Base-Base interactions energy: -323.146 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.055 local terms energy: -125.692168 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -304.815409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.815409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.815409 (E_RNA) where: Base-Base interactions energy: -197.196 where: short stacking energy: -88.913 Base-Backbone interact. energy: -0.559 local terms energy: -107.060730 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -122.127592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.127592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.127592 (E_RNA) where: Base-Base interactions energy: -39.408 where: short stacking energy: -38.145 Base-Backbone interact. energy: -0.708 local terms energy: -82.010965 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -12.656 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -116.058925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.058925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.058925 (E_RNA) where: Base-Base interactions energy: -30.329 where: short stacking energy: -25.233 Base-Backbone interact. energy: -1.539 local terms energy: -85.346094 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -136.178486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.178486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.178486 (E_RNA) where: Base-Base interactions energy: -67.866 where: short stacking energy: -31.744 Base-Backbone interact. energy: 0.978 local terms energy: -70.574049 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -18.694 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: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -475.308519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.308519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.308519 (E_RNA) where: Base-Base interactions energy: -335.909 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.093 local terms energy: -139.306349 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -476.723478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.723478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.723478 (E_RNA) where: Base-Base interactions energy: -336.465 where: short stacking energy: -125.553 Base-Backbone interact. energy: -0.180 local terms energy: -140.078246 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -467.603816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.603816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.603816 (E_RNA) where: Base-Base interactions energy: -337.430 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.244 local terms energy: -129.929669 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -451.637750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.637750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.637750 (E_RNA) where: Base-Base interactions energy: -322.088 where: short stacking energy: -125.163 Base-Backbone interact. energy: 0.195 local terms energy: -129.744775 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -457.178902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.178902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.178902 (E_RNA) where: Base-Base interactions energy: -322.654 where: short stacking energy: -130.870 Base-Backbone interact. energy: -0.001 local terms energy: -134.524015 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -42.400 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -441.812404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.812404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.812404 (E_RNA) where: Base-Base interactions energy: -320.549 where: short stacking energy: -123.450 Base-Backbone interact. energy: -0.388 local terms energy: -120.875978 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -283.859967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.859967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.859967 (E_RNA) where: Base-Base interactions energy: -204.349 where: short stacking energy: -69.587 Base-Backbone interact. energy: 3.581 local terms energy: -83.092538 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -129.531926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.531926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.531926 (E_RNA) where: Base-Base interactions energy: -51.951 where: short stacking energy: -37.654 Base-Backbone interact. energy: -0.434 local terms energy: -77.146328 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: 0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -109.952487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.952487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.952487 (E_RNA) where: Base-Base interactions energy: -43.737 where: short stacking energy: -39.449 Base-Backbone interact. energy: -0.224 local terms energy: -65.991541 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -112.907951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.907951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.907951 (E_RNA) where: Base-Base interactions energy: -56.338 where: short stacking energy: -35.421 Base-Backbone interact. energy: 2.451 local terms energy: -59.021186 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: -2.669 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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -482.621372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.621372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.621372 (E_RNA) where: Base-Base interactions energy: -339.555 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.002 local terms energy: -143.065004 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -476.830340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.830340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.830340 (E_RNA) where: Base-Base interactions energy: -346.380 where: short stacking energy: -137.734 Base-Backbone interact. energy: -0.338 local terms energy: -130.588895 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -466.416293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.416293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.416293 (E_RNA) where: Base-Base interactions energy: -336.143 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.001 local terms energy: -130.272340 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -40.483 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -441.520868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.520868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.520868 (E_RNA) where: Base-Base interactions energy: -315.084 where: short stacking energy: -129.904 Base-Backbone interact. energy: 0.348 local terms energy: -126.784423 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -445.185788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.185788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.185788 (E_RNA) where: Base-Base interactions energy: -316.714 where: short stacking energy: -129.592 Base-Backbone interact. energy: -0.096 local terms energy: -128.423512 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -439.337971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.337971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.337971 (E_RNA) where: Base-Base interactions energy: -311.331 where: short stacking energy: -116.581 Base-Backbone interact. energy: -0.645 local terms energy: -127.361896 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -306.517176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.517176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.517176 (E_RNA) where: Base-Base interactions energy: -204.145 where: short stacking energy: -90.036 Base-Backbone interact. energy: -0.849 local terms energy: -101.523775 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -144.440732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.440732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.440732 (E_RNA) where: Base-Base interactions energy: -63.249 where: short stacking energy: -29.993 Base-Backbone interact. energy: -0.459 local terms energy: -80.732730 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: 1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -110.668905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.668905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.668905 (E_RNA) where: Base-Base interactions energy: -41.348 where: short stacking energy: -25.791 Base-Backbone interact. energy: -1.709 local terms energy: -67.612670 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: 2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -117.920841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.920841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.920841 (E_RNA) where: Base-Base interactions energy: -60.299 where: short stacking energy: -30.109 Base-Backbone interact. energy: -0.970 local terms energy: -56.651189 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: 0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -481.345840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.345840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.345840 (E_RNA) where: Base-Base interactions energy: -341.350 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.156 local terms energy: -139.840271 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -39.651 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -469.701153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.701153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.701153 (E_RNA) where: Base-Base interactions energy: -324.722 where: short stacking energy: -130.533 Base-Backbone interact. energy: -0.010 local terms energy: -144.968670 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -480.684316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.684316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.684316 (E_RNA) where: Base-Base interactions energy: -336.973 where: short stacking energy: -131.717 Base-Backbone interact. energy: -0.321 local terms energy: -143.390900 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -458.703791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.703791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.703791 (E_RNA) where: Base-Base interactions energy: -323.803 where: short stacking energy: -116.607 Base-Backbone interact. energy: -0.070 local terms energy: -135.087030 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -444.300085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.300085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.300085 (E_RNA) where: Base-Base interactions energy: -318.870 where: short stacking energy: -125.837 Base-Backbone interact. energy: -0.001 local terms energy: -125.429094 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -37.344 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -439.030561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.030561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.030561 (E_RNA) where: Base-Base interactions energy: -316.023 where: short stacking energy: -125.536 Base-Backbone interact. energy: -0.473 local terms energy: -122.534979 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -324.971794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.971794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.971794 (E_RNA) where: Base-Base interactions energy: -218.343 where: short stacking energy: -94.314 Base-Backbone interact. energy: -0.260 local terms energy: -106.368926 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -127.755221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.755221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.755221 (E_RNA) where: Base-Base interactions energy: -44.200 where: short stacking energy: -38.090 Base-Backbone interact. energy: -1.045 local terms energy: -82.557844 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -113.360354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.360354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.360354 (E_RNA) where: Base-Base interactions energy: -36.440 where: short stacking energy: -31.005 Base-Backbone interact. energy: -0.633 local terms energy: -76.287707 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -123.359767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.359767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.359767 (E_RNA) where: Base-Base interactions energy: -44.564 where: short stacking energy: -40.291 Base-Backbone interact. energy: -0.200 local terms energy: -78.596162 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -488.035744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.035744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.035744 (E_RNA) where: Base-Base interactions energy: -344.286 where: short stacking energy: -136.478 Base-Backbone interact. energy: -0.125 local terms energy: -143.624619 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -42.752 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -479.314715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.314715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.314715 (E_RNA) where: Base-Base interactions energy: -341.326 where: short stacking energy: -130.881 Base-Backbone interact. energy: -0.009 local terms energy: -137.978755 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -475.162741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.162741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.162741 (E_RNA) where: Base-Base interactions energy: -338.862 where: short stacking energy: -126.793 Base-Backbone interact. energy: -0.229 local terms energy: -136.071930 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -457.698297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.698297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.698297 (E_RNA) where: Base-Base interactions energy: -328.412 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.003 local terms energy: -129.283002 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -452.451285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.451285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.451285 (E_RNA) where: Base-Base interactions energy: -322.927 where: short stacking energy: -126.545 Base-Backbone interact. energy: -0.053 local terms energy: -130.399796 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -417.878376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.878376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.878376 (E_RNA) where: Base-Base interactions energy: -299.078 where: short stacking energy: -112.482 Base-Backbone interact. energy: -0.011 local terms energy: -123.881638 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -332.831763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.831763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.831763 (E_RNA) where: Base-Base interactions energy: -221.031 where: short stacking energy: -91.066 Base-Backbone interact. energy: 0.215 local terms energy: -112.016022 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -23.250 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: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -123.146106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.146106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.146106 (E_RNA) where: Base-Base interactions energy: -45.913 where: short stacking energy: -31.189 Base-Backbone interact. energy: -0.805 local terms energy: -76.428033 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -135.374982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.374982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.374982 (E_RNA) where: Base-Base interactions energy: -56.298 where: short stacking energy: -28.872 Base-Backbone interact. energy: 2.014 local terms energy: -81.090575 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: 4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -104.860280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.860280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.860280 (E_RNA) where: Base-Base interactions energy: -41.423 where: short stacking energy: -13.002 Base-Backbone interact. energy: 0.449 local terms energy: -63.885938 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: 7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -493.466093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.466093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.466093 (E_RNA) where: Base-Base interactions energy: -349.453 where: short stacking energy: -136.092 Base-Backbone interact. energy: 0.196 local terms energy: -144.209273 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -39.994 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: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -480.232476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.232476 (E_RNA) where: Base-Base interactions energy: -335.881 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.007 local terms energy: -144.344422 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -38.499 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: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -454.564932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.564932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.564932 (E_RNA) where: Base-Base interactions energy: -323.304 where: short stacking energy: -131.399 Base-Backbone interact. energy: -0.003 local terms energy: -131.257096 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -461.491638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.491638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.491638 (E_RNA) where: Base-Base interactions energy: -329.994 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.138 local terms energy: -131.360227 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -40.847 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: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -435.006795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.006795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.006795 (E_RNA) where: Base-Base interactions energy: -311.551 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.255 local terms energy: -123.201404 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -447.186634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.186634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.186634 (E_RNA) where: Base-Base interactions energy: -317.292 where: short stacking energy: -133.823 Base-Backbone interact. energy: -0.408 local terms energy: -130.132227 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -326.667634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.667634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.667634 (E_RNA) where: Base-Base interactions energy: -217.694 where: short stacking energy: -90.292 Base-Backbone interact. energy: -0.196 local terms energy: -108.778189 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -122.289098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.289098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.289098 (E_RNA) where: Base-Base interactions energy: -62.028 where: short stacking energy: -36.880 Base-Backbone interact. energy: -0.073 local terms energy: -60.187874 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: 1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -108.028078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.028078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.028078 (E_RNA) where: Base-Base interactions energy: -45.006 where: short stacking energy: -26.286 Base-Backbone interact. energy: 1.592 local terms energy: -64.614155 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: 9.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -108.326698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.326698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.326698 (E_RNA) where: Base-Base interactions energy: -32.990 where: short stacking energy: -25.592 Base-Backbone interact. energy: 0.015 local terms energy: -77.003414 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: 3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -477.382950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.382950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.382950 (E_RNA) where: Base-Base interactions energy: -341.120 where: short stacking energy: -127.903 Base-Backbone interact. energy: -0.067 local terms energy: -136.195762 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -40.411 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -473.028886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.028886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.028886 (E_RNA) where: Base-Base interactions energy: -332.983 where: short stacking energy: -133.509 Base-Backbone interact. energy: 0.550 local terms energy: -140.595317 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -40.578 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: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -477.436276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.436276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.436276 (E_RNA) where: Base-Base interactions energy: -338.479 where: short stacking energy: -137.869 Base-Backbone interact. energy: -0.284 local terms energy: -138.672928 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -41.021 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: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -459.117787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.117787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.117787 (E_RNA) where: Base-Base interactions energy: -330.653 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.414 local terms energy: -128.050046 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -441.696231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.696231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.696231 (E_RNA) where: Base-Base interactions energy: -316.136 where: short stacking energy: -122.513 Base-Backbone interact. energy: -0.287 local terms energy: -125.273217 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -37.307 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: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -444.475433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.475433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.475433 (E_RNA) where: Base-Base interactions energy: -316.945 where: short stacking energy: -125.908 Base-Backbone interact. energy: -0.004 local terms energy: -130.378305 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -339.327408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.327408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.327408 (E_RNA) where: Base-Base interactions energy: -221.517 where: short stacking energy: -81.703 Base-Backbone interact. energy: -0.477 local terms energy: -117.333696 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -26.678 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: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -141.621080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.621080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.621080 (E_RNA) where: Base-Base interactions energy: -56.997 where: short stacking energy: -35.077 Base-Backbone interact. energy: -0.699 local terms energy: -84.310603 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -11.843 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: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -119.456864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.456864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.456864 (E_RNA) where: Base-Base interactions energy: -41.809 where: short stacking energy: -36.957 Base-Backbone interact. energy: -0.306 local terms energy: -77.341956 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -9.892 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -122.000068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.000068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.000068 (E_RNA) where: Base-Base interactions energy: -53.258 where: short stacking energy: -31.141 Base-Backbone interact. energy: -1.849 local terms energy: -66.892954 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -485.688336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.688336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.688336 (E_RNA) where: Base-Base interactions energy: -334.403 where: short stacking energy: -133.418 Base-Backbone interact. energy: -0.594 local terms energy: -150.691419 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -477.035907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.035907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.035907 (E_RNA) where: Base-Base interactions energy: -335.444 where: short stacking energy: -126.033 Base-Backbone interact. energy: -0.230 local terms energy: -141.361507 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -34.188 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: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -474.586955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.586955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.586955 (E_RNA) where: Base-Base interactions energy: -331.538 where: short stacking energy: -120.599 Base-Backbone interact. energy: -0.035 local terms energy: -143.013910 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -448.402660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.402660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.402660 (E_RNA) where: Base-Base interactions energy: -316.342 where: short stacking energy: -119.289 Base-Backbone interact. energy: -0.050 local terms energy: -132.010676 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -38.292 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -448.123284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.123284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.123284 (E_RNA) where: Base-Base interactions energy: -315.528 where: short stacking energy: -126.420 Base-Backbone interact. energy: -0.004 local terms energy: -133.065660 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -418.671447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.671447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.671447 (E_RNA) where: Base-Base interactions energy: -299.081 where: short stacking energy: -117.282 Base-Backbone interact. energy: -0.269 local terms energy: -120.396883 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -312.036569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.036569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.036569 (E_RNA) where: Base-Base interactions energy: -218.144 where: short stacking energy: -85.740 Base-Backbone interact. energy: 0.188 local terms energy: -94.079908 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -127.388880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.388880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.388880 (E_RNA) where: Base-Base interactions energy: -52.685 where: short stacking energy: -39.985 Base-Backbone interact. energy: -0.827 local terms energy: -73.876349 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -1.908 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -113.876747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.876747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.876747 (E_RNA) where: Base-Base interactions energy: -47.840 where: short stacking energy: -36.442 Base-Backbone interact. energy: 1.076 local terms energy: -67.112259 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: 0.184 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -183.690230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.690230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.690230 (E_RNA) where: Base-Base interactions energy: -105.612 where: short stacking energy: -53.585 Base-Backbone interact. energy: -0.141 local terms energy: -77.937665 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -7.037 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -478.719962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.719962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.719962 (E_RNA) where: Base-Base interactions energy: -325.848 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.026 local terms energy: -152.845641 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -486.481371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.481371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.481371 (E_RNA) where: Base-Base interactions energy: -344.534 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.104 local terms energy: -141.842655 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -462.593069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.593069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.593069 (E_RNA) where: Base-Base interactions energy: -326.355 where: short stacking energy: -131.032 Base-Backbone interact. energy: -0.236 local terms energy: -136.002424 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -42.019 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -457.013014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.013014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.013014 (E_RNA) where: Base-Base interactions energy: -325.427 where: short stacking energy: -132.834 Base-Backbone interact. energy: -0.338 local terms energy: -132.875429 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -447.100926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.100926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.100926 (E_RNA) where: Base-Base interactions energy: -313.998 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.004 local terms energy: -133.970462 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -423.044919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.044919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.044919 (E_RNA) where: Base-Base interactions energy: -298.899 where: short stacking energy: -116.360 Base-Backbone interact. energy: -0.423 local terms energy: -123.722340 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -40.379 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -339.823924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.823924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.823924 (E_RNA) where: Base-Base interactions energy: -233.166 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.097 local terms energy: -106.560311 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -136.346169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.346169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.346169 (E_RNA) where: Base-Base interactions energy: -62.888 where: short stacking energy: -39.581 Base-Backbone interact. energy: 0.576 local terms energy: -77.783772 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.749 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -118.495883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.495883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.495883 (E_RNA) where: Base-Base interactions energy: -40.719 where: short stacking energy: -26.081 Base-Backbone interact. energy: -0.454 local terms energy: -77.323102 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: 2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -170.548895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.548895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.548895 (E_RNA) where: Base-Base interactions energy: -83.348 where: short stacking energy: -45.099 Base-Backbone interact. energy: -1.279 local terms energy: -85.921210 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -14.768 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: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -482.591292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.591292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.591292 (E_RNA) where: Base-Base interactions energy: -352.600 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.347 local terms energy: -129.643581 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -467.187564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.187564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.187564 (E_RNA) where: Base-Base interactions energy: -331.058 where: short stacking energy: -133.034 Base-Backbone interact. energy: -0.035 local terms energy: -136.093706 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -461.228913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.228913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.228913 (E_RNA) where: Base-Base interactions energy: -323.555 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.001 local terms energy: -140.623040 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.950 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -457.056210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.056210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.056210 (E_RNA) where: Base-Base interactions energy: -326.455 where: short stacking energy: -128.627 Base-Backbone interact. energy: -0.103 local terms energy: -130.498486 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -39.414 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -438.533603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.533603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.533603 (E_RNA) where: Base-Base interactions energy: -309.272 where: short stacking energy: -121.430 Base-Backbone interact. energy: -1.052 local terms energy: -128.209889 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -35.773 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: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -428.938465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.938465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.938465 (E_RNA) where: Base-Base interactions energy: -307.492 where: short stacking energy: -119.799 Base-Backbone interact. energy: 0.846 local terms energy: -124.006272 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -311.706979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.706979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.706979 (E_RNA) where: Base-Base interactions energy: -200.895 where: short stacking energy: -77.722 Base-Backbone interact. energy: -0.432 local terms energy: -110.379834 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -167.977812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.977812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.977812 (E_RNA) where: Base-Base interactions energy: -83.273 where: short stacking energy: -42.284 Base-Backbone interact. energy: -0.611 local terms energy: -84.093788 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -5.643 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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -164.447867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.447867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.447867 (E_RNA) where: Base-Base interactions energy: -85.501 where: short stacking energy: -42.342 Base-Backbone interact. energy: -1.149 local terms energy: -78.081321 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -4.848 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: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -109.796709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.796709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.796709 (E_RNA) where: Base-Base interactions energy: -40.063 where: short stacking energy: -34.290 Base-Backbone interact. energy: 1.851 local terms energy: -71.584117 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: 3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -484.914223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.914223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.914223 (E_RNA) where: Base-Base interactions energy: -346.236 where: short stacking energy: -133.277 Base-Backbone interact. energy: -0.384 local terms energy: -138.293980 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -40.093 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: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -475.971926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.971926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.971926 (E_RNA) where: Base-Base interactions energy: -339.103 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.594 local terms energy: -136.275320 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -458.946230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.946230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.946230 (E_RNA) where: Base-Base interactions energy: -324.469 where: short stacking energy: -131.646 Base-Backbone interact. energy: -0.026 local terms energy: -134.451049 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -456.216525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.216525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.216525 (E_RNA) where: Base-Base interactions energy: -325.536 where: short stacking energy: -127.844 Base-Backbone interact. energy: -0.003 local terms energy: -131.888351 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -439.508253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.508253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.508253 (E_RNA) where: Base-Base interactions energy: -326.835 where: short stacking energy: -130.080 Base-Backbone interact. energy: -0.030 local terms energy: -112.643277 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -440.039478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.039478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.039478 (E_RNA) where: Base-Base interactions energy: -316.810 where: short stacking energy: -130.164 Base-Backbone interact. energy: -0.001 local terms energy: -125.567068 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -337.822237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.822237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.822237 (E_RNA) where: Base-Base interactions energy: -234.442 where: short stacking energy: -90.003 Base-Backbone interact. energy: 0.805 local terms energy: -104.184827 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -25.707 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: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -237.303681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.303681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.303681 (E_RNA) where: Base-Base interactions energy: -141.256 where: short stacking energy: -58.167 Base-Backbone interact. energy: -0.153 local terms energy: -95.894631 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -122.136503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.136503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.136503 (E_RNA) where: Base-Base interactions energy: -50.947 where: short stacking energy: -27.313 Base-Backbone interact. energy: -0.658 local terms energy: -70.531313 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -131.703986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.703986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.703986 (E_RNA) where: Base-Base interactions energy: -45.700 where: short stacking energy: -37.661 Base-Backbone interact. energy: -0.419 local terms energy: -85.585131 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: 0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -478.280816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.280816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.280816 (E_RNA) where: Base-Base interactions energy: -340.807 where: short stacking energy: -139.387 Base-Backbone interact. energy: -0.043 local terms energy: -138.646947 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -466.174016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.174016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.174016 (E_RNA) where: Base-Base interactions energy: -332.000 where: short stacking energy: -137.394 Base-Backbone interact. energy: -0.007 local terms energy: -134.166900 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -45.259 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -454.511739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.511739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.511739 (E_RNA) where: Base-Base interactions energy: -326.922 where: short stacking energy: -126.739 Base-Backbone interact. energy: -0.003 local terms energy: -127.587418 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -452.431244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.431244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.431244 (E_RNA) where: Base-Base interactions energy: -321.544 where: short stacking energy: -123.081 Base-Backbone interact. energy: 0.928 local terms energy: -131.815661 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.003 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: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -447.683982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.683982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.683982 (E_RNA) where: Base-Base interactions energy: -318.461 where: short stacking energy: -126.033 Base-Backbone interact. energy: -0.065 local terms energy: -129.157941 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -41.955 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -437.622350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.622350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.622350 (E_RNA) where: Base-Base interactions energy: -312.843 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.008 local terms energy: -124.771470 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -317.096028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.096028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.096028 (E_RNA) where: Base-Base interactions energy: -210.074 where: short stacking energy: -83.119 Base-Backbone interact. energy: -0.291 local terms energy: -106.731387 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -225.083811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.083811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.083811 (E_RNA) where: Base-Base interactions energy: -143.283 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.167 local terms energy: -81.634259 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -8.034 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: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -147.492998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.492998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.492998 (E_RNA) where: Base-Base interactions energy: -70.649 where: short stacking energy: -34.967 Base-Backbone interact. energy: -0.777 local terms energy: -76.067280 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -114.849096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.849096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.849096 (E_RNA) where: Base-Base interactions energy: -46.415 where: short stacking energy: -21.200 Base-Backbone interact. energy: -1.416 local terms energy: -67.018114 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: 6.324 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -470.524719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.524719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.524719 (E_RNA) where: Base-Base interactions energy: -340.726 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.339 local terms energy: -129.459949 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -456.952629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.952629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.952629 (E_RNA) where: Base-Base interactions energy: -324.294 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.100 local terms energy: -132.558513 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -461.898709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.898709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.898709 (E_RNA) where: Base-Base interactions energy: -335.251 where: short stacking energy: -132.960 Base-Backbone interact. energy: -0.640 local terms energy: -126.072830 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -456.819974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.819974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.819974 (E_RNA) where: Base-Base interactions energy: -321.591 where: short stacking energy: -129.732 Base-Backbone interact. energy: -0.334 local terms energy: -135.196957 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -465.133406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.133406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.133406 (E_RNA) where: Base-Base interactions energy: -330.344 where: short stacking energy: -138.173 Base-Backbone interact. energy: -0.591 local terms energy: -134.197766 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -41.239 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -433.140028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.140028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.140028 (E_RNA) where: Base-Base interactions energy: -307.814 where: short stacking energy: -116.539 Base-Backbone interact. energy: -0.012 local terms energy: -127.554426 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -329.334295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.334295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.334295 (E_RNA) where: Base-Base interactions energy: -222.555 where: short stacking energy: -95.567 Base-Backbone interact. energy: 0.398 local terms energy: -107.177105 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -272.106035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.106035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.106035 (E_RNA) where: Base-Base interactions energy: -174.922 where: short stacking energy: -64.169 Base-Backbone interact. energy: -1.347 local terms energy: -95.837393 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -14.870 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: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -133.728696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.728696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.728696 (E_RNA) where: Base-Base interactions energy: -59.655 where: short stacking energy: -26.655 Base-Backbone interact. energy: 0.676 local terms energy: -74.749075 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -2.135 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: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -117.926602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.926602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.926602 (E_RNA) where: Base-Base interactions energy: -50.306 where: short stacking energy: -42.127 Base-Backbone interact. energy: -0.596 local terms energy: -69.813035 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -12.397 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: 2.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -477.216245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216245 (E_RNA) where: Base-Base interactions energy: -334.289 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.000 local terms energy: -142.926778 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -41.821 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: 72 Temperature: 0.950000 Total energy: -462.825053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.825053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.825053 (E_RNA) where: Base-Base interactions energy: -330.265 where: short stacking energy: -134.223 Base-Backbone interact. energy: -0.170 local terms energy: -132.961966 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -468.923429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.923429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.923429 (E_RNA) where: Base-Base interactions energy: -328.992 where: short stacking energy: -130.325 Base-Backbone interact. energy: -0.006 local terms energy: -139.925490 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -457.470955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.470955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.470955 (E_RNA) where: Base-Base interactions energy: -327.197 where: short stacking energy: -126.413 Base-Backbone interact. energy: -0.204 local terms energy: -130.069426 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -37.342 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: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -453.624882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.624882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.624882 (E_RNA) where: Base-Base interactions energy: -314.347 where: short stacking energy: -123.310 Base-Backbone interact. energy: -0.084 local terms energy: -139.193709 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -433.080740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.080740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.080740 (E_RNA) where: Base-Base interactions energy: -315.407 where: short stacking energy: -118.726 Base-Backbone interact. energy: -0.600 local terms energy: -117.074403 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -336.199004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.199004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.199004 (E_RNA) where: Base-Base interactions energy: -235.667 where: short stacking energy: -95.952 Base-Backbone interact. energy: -0.254 local terms energy: -101.699082 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -277.108997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.108997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.108997 (E_RNA) where: Base-Base interactions energy: -177.593 where: short stacking energy: -81.305 Base-Backbone interact. energy: -0.578 local terms energy: -98.938254 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -19.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -132.689490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.689490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.689490 (E_RNA) where: Base-Base interactions energy: -56.403 where: short stacking energy: -27.407 Base-Backbone interact. energy: -0.411 local terms energy: -75.875432 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -126.115059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.115059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.115059 (E_RNA) where: Base-Base interactions energy: -39.152 where: short stacking energy: -32.968 Base-Backbone interact. energy: 0.522 local terms energy: -87.485293 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: 1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -477.828298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.828298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.828298 (E_RNA) where: Base-Base interactions energy: -338.925 where: short stacking energy: -128.316 Base-Backbone interact. energy: -0.003 local terms energy: -138.900887 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -39.860 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -475.923017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.923017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.923017 (E_RNA) where: Base-Base interactions energy: -332.656 where: short stacking energy: -131.785 Base-Backbone interact. energy: -0.029 local terms energy: -143.238148 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -460.522606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.522606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.522606 (E_RNA) where: Base-Base interactions energy: -325.879 where: short stacking energy: -135.460 Base-Backbone interact. energy: -0.001 local terms energy: -134.643335 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -40.666 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -450.957650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.957650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.957650 (E_RNA) where: Base-Base interactions energy: -320.551 where: short stacking energy: -126.926 Base-Backbone interact. energy: -0.102 local terms energy: -130.305180 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -41.238 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: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -455.088306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.088306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.088306 (E_RNA) where: Base-Base interactions energy: -317.353 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.227 local terms energy: -137.508430 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -449.580493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.580493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.580493 (E_RNA) where: Base-Base interactions energy: -320.961 where: short stacking energy: -123.673 Base-Backbone interact. energy: -0.243 local terms energy: -128.376702 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -327.738707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.738707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.738707 (E_RNA) where: Base-Base interactions energy: -235.053 where: short stacking energy: -91.538 Base-Backbone interact. energy: -0.418 local terms energy: -92.268048 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -311.855965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.855965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.855965 (E_RNA) where: Base-Base interactions energy: -197.534 where: short stacking energy: -81.342 Base-Backbone interact. energy: -0.210 local terms energy: -114.111626 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -129.438932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.438932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.438932 (E_RNA) where: Base-Base interactions energy: -56.196 where: short stacking energy: -39.324 Base-Backbone interact. energy: 0.746 local terms energy: -73.988505 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -111.093067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.093067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.093067 (E_RNA) where: Base-Base interactions energy: -33.226 where: short stacking energy: -23.165 Base-Backbone interact. energy: -1.195 local terms energy: -78.606106 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: 3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -475.364167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.364167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.364167 (E_RNA) where: Base-Base interactions energy: -343.194 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.214 local terms energy: -131.955777 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -466.354529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.354529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.354529 (E_RNA) where: Base-Base interactions energy: -330.675 where: short stacking energy: -134.550 Base-Backbone interact. energy: -0.001 local terms energy: -135.678386 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -458.006509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.006509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.006509 (E_RNA) where: Base-Base interactions energy: -329.275 where: short stacking energy: -128.426 Base-Backbone interact. energy: -0.066 local terms energy: -129.424334 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -448.065959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.065959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.065959 (E_RNA) where: Base-Base interactions energy: -323.086 where: short stacking energy: -131.019 Base-Backbone interact. energy: -0.004 local terms energy: -125.779983 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -451.180640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.180640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.180640 (E_RNA) where: Base-Base interactions energy: -314.261 where: short stacking energy: -125.156 Base-Backbone interact. energy: -0.022 local terms energy: -136.897154 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -41.463 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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -444.632182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.632182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.632182 (E_RNA) where: Base-Base interactions energy: -316.016 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.213 local terms energy: -128.403421 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -372.657160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.657160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.657160 (E_RNA) where: Base-Base interactions energy: -257.778 where: short stacking energy: -101.082 Base-Backbone interact. energy: -0.222 local terms energy: -115.070494 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -334.978829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.978829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.978829 (E_RNA) where: Base-Base interactions energy: -228.270 where: short stacking energy: -84.589 Base-Backbone interact. energy: 0.482 local terms energy: -107.190976 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -15.505 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -117.930527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.930527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.930527 (E_RNA) where: Base-Base interactions energy: -39.918 where: short stacking energy: -30.930 Base-Backbone interact. energy: -0.387 local terms energy: -77.653596 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -9.541 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: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -115.496908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.496908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.496908 (E_RNA) where: Base-Base interactions energy: -41.153 where: short stacking energy: -38.113 Base-Backbone interact. energy: -0.413 local terms energy: -73.997365 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -479.208595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.208595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.208595 (E_RNA) where: Base-Base interactions energy: -332.789 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.658 local terms energy: -145.761804 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -458.537082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.537082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.537082 (E_RNA) where: Base-Base interactions energy: -339.736 where: short stacking energy: -121.187 Base-Backbone interact. energy: -0.065 local terms energy: -118.736907 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -33.422 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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -467.670690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.670690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.670690 (E_RNA) where: Base-Base interactions energy: -330.453 where: short stacking energy: -134.806 Base-Backbone interact. energy: -0.001 local terms energy: -137.216842 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -42.225 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -460.838784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.838784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.838784 (E_RNA) where: Base-Base interactions energy: -329.998 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.185 local terms energy: -130.655625 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -37.759 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -444.473186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.473186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.473186 (E_RNA) where: Base-Base interactions energy: -318.618 where: short stacking energy: -118.710 Base-Backbone interact. energy: -0.390 local terms energy: -125.465379 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -434.145922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.145922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.145922 (E_RNA) where: Base-Base interactions energy: -306.485 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.032 local terms energy: -127.628732 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -386.762976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.762976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.762976 (E_RNA) where: Base-Base interactions energy: -268.689 where: short stacking energy: -106.253 Base-Backbone interact. energy: -0.680 local terms energy: -118.268838 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -393.060747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.060747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.060747 (E_RNA) where: Base-Base interactions energy: -278.505 where: short stacking energy: -107.032 Base-Backbone interact. energy: 0.909 local terms energy: -115.464986 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -32.419 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -117.015466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.015466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.015466 (E_RNA) where: Base-Base interactions energy: -46.569 where: short stacking energy: -40.785 Base-Backbone interact. energy: 0.400 local terms energy: -70.846253 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -113.207852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.207852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.207852 (E_RNA) where: Base-Base interactions energy: -40.503 where: short stacking energy: -29.152 Base-Backbone interact. energy: -0.534 local terms energy: -74.621939 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: 5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -478.217768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.217768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.217768 (E_RNA) where: Base-Base interactions energy: -333.740 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.162 local terms energy: -144.315891 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -41.290 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: 76 Temperature: 0.950000 Total energy: -469.056125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.056125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.056125 (E_RNA) where: Base-Base interactions energy: -327.131 where: short stacking energy: -136.823 Base-Backbone interact. energy: -1.776 local terms energy: -140.149721 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -454.743357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.743357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.743357 (E_RNA) where: Base-Base interactions energy: -317.776 where: short stacking energy: -123.860 Base-Backbone interact. energy: -0.621 local terms energy: -136.346795 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -39.342 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -454.832900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.832900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.832900 (E_RNA) where: Base-Base interactions energy: -326.438 where: short stacking energy: -132.649 Base-Backbone interact. energy: -0.002 local terms energy: -128.392334 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -449.216522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.216522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.216522 (E_RNA) where: Base-Base interactions energy: -316.234 where: short stacking energy: -126.782 Base-Backbone interact. energy: -0.049 local terms energy: -133.248309 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -442.028276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.028276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.028276 (E_RNA) where: Base-Base interactions energy: -321.749 where: short stacking energy: -127.193 Base-Backbone interact. energy: -0.007 local terms energy: -121.294404 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -396.719696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.719696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.719696 (E_RNA) where: Base-Base interactions energy: -282.272 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.062 local terms energy: -114.385264 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -33.348 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -397.200947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.200947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.200947 (E_RNA) where: Base-Base interactions energy: -280.180 where: short stacking energy: -103.146 Base-Backbone interact. energy: 0.698 local terms energy: -117.718402 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -34.734 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: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -117.993759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.993759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.993759 (E_RNA) where: Base-Base interactions energy: -41.298 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.487 local terms energy: -76.209029 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -15.094 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: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -111.659192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.659192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.659192 (E_RNA) where: Base-Base interactions energy: -40.304 where: short stacking energy: -29.319 Base-Backbone interact. energy: -0.289 local terms energy: -71.065709 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -9.895 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -477.892762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.892762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.892762 (E_RNA) where: Base-Base interactions energy: -334.826 where: short stacking energy: -137.929 Base-Backbone interact. energy: -0.184 local terms energy: -142.883552 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -477.277838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.277838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.277838 (E_RNA) where: Base-Base interactions energy: -339.866 where: short stacking energy: -132.756 Base-Backbone interact. energy: -0.048 local terms energy: -137.364264 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -39.738 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -457.684715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.684715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.684715 (E_RNA) where: Base-Base interactions energy: -318.506 where: short stacking energy: -123.736 Base-Backbone interact. energy: -0.034 local terms energy: -139.145014 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -456.581093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.581093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.581093 (E_RNA) where: Base-Base interactions energy: -321.912 where: short stacking energy: -131.359 Base-Backbone interact. energy: -0.043 local terms energy: -134.757960 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -451.174203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.174203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.174203 (E_RNA) where: Base-Base interactions energy: -321.933 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.000 local terms energy: -129.240902 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -425.224717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.224717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.224717 (E_RNA) where: Base-Base interactions energy: -307.754 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.088 local terms energy: -117.382537 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -32.541 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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -353.165900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.165900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.165900 (E_RNA) where: Base-Base interactions energy: -250.181 where: short stacking energy: -105.309 Base-Backbone interact. energy: -0.061 local terms energy: -102.924240 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -25.725 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -397.405298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.405298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.405298 (E_RNA) where: Base-Base interactions energy: -281.937 where: short stacking energy: -107.992 Base-Backbone interact. energy: -0.902 local terms energy: -115.086968 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -132.005108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.005108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.005108 (E_RNA) where: Base-Base interactions energy: -57.232 where: short stacking energy: -33.062 Base-Backbone interact. energy: -0.084 local terms energy: -74.688997 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -113.397001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.397001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.397001 (E_RNA) where: Base-Base interactions energy: -36.264 where: short stacking energy: -30.157 Base-Backbone interact. energy: 0.311 local terms energy: -77.839142 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: 3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -478.182370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.182370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.182370 (E_RNA) where: Base-Base interactions energy: -333.036 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.099 local terms energy: -145.047311 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -483.930015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.930015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.930015 (E_RNA) where: Base-Base interactions energy: -348.133 where: short stacking energy: -130.227 Base-Backbone interact. energy: -0.100 local terms energy: -135.696267 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -39.840 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: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -460.734973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.734973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.734973 (E_RNA) where: Base-Base interactions energy: -320.230 where: short stacking energy: -124.896 Base-Backbone interact. energy: -0.366 local terms energy: -140.139725 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -462.249940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.249940 (E_RNA) where: Base-Base interactions energy: -326.694 where: short stacking energy: -127.472 Base-Backbone interact. energy: 1.683 local terms energy: -137.238865 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -38.847 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -452.592979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.592979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.592979 (E_RNA) where: Base-Base interactions energy: -316.197 where: short stacking energy: -123.219 Base-Backbone interact. energy: -0.185 local terms energy: -136.211387 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -36.165 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: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -448.373111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.373111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.373111 (E_RNA) where: Base-Base interactions energy: -323.442 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.002 local terms energy: -124.929193 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -387.613546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.613546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.613546 (E_RNA) where: Base-Base interactions energy: -268.861 where: short stacking energy: -100.884 Base-Backbone interact. energy: -0.404 local terms energy: -118.347969 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -31.281 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -343.825693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.825693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.825693 (E_RNA) where: Base-Base interactions energy: -233.284 where: short stacking energy: -92.466 Base-Backbone interact. energy: -0.112 local terms energy: -110.429998 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -136.847850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.847850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.847850 (E_RNA) where: Base-Base interactions energy: -57.754 where: short stacking energy: -52.941 Base-Backbone interact. energy: -0.585 local terms energy: -78.509091 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -107.329049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.329049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.329049 (E_RNA) where: Base-Base interactions energy: -29.197 where: short stacking energy: -28.534 Base-Backbone interact. energy: -0.370 local terms energy: -77.762130 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -483.716711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.716711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.716711 (E_RNA) where: Base-Base interactions energy: -332.037 where: short stacking energy: -135.873 Base-Backbone interact. energy: -1.578 local terms energy: -150.101602 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -466.652307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.652307 (E_RNA) where: Base-Base interactions energy: -337.291 where: short stacking energy: -134.179 Base-Backbone interact. energy: -0.009 local terms energy: -129.352787 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -38.802 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: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -481.356153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.356153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.356153 (E_RNA) where: Base-Base interactions energy: -343.462 where: short stacking energy: -131.580 Base-Backbone interact. energy: -1.392 local terms energy: -136.502373 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -450.405274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.405274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.405274 (E_RNA) where: Base-Base interactions energy: -321.554 where: short stacking energy: -135.716 Base-Backbone interact. energy: -0.044 local terms energy: -128.808011 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -41.021 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -452.238853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.238853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.238853 (E_RNA) where: Base-Base interactions energy: -312.975 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.006 local terms energy: -139.257477 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -441.254002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.254002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.254002 (E_RNA) where: Base-Base interactions energy: -308.095 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.072 local terms energy: -133.086903 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -34.335 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: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -429.862355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.862355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.862355 (E_RNA) where: Base-Base interactions energy: -312.593 where: short stacking energy: -123.518 Base-Backbone interact. energy: -0.617 local terms energy: -116.652360 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -36.103 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -307.458025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.458025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.458025 (E_RNA) where: Base-Base interactions energy: -203.288 where: short stacking energy: -84.728 Base-Backbone interact. energy: -0.210 local terms energy: -104.221300 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -122.519979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.519979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.519979 (E_RNA) where: Base-Base interactions energy: -48.898 where: short stacking energy: -27.327 Base-Backbone interact. energy: -0.719 local terms energy: -74.581901 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: 2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -109.611775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.611775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.611775 (E_RNA) where: Base-Base interactions energy: -36.336 where: short stacking energy: -26.540 Base-Backbone interact. energy: 1.497 local terms energy: -74.772465 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -8.972 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: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -476.880395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.880395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.880395 (E_RNA) where: Base-Base interactions energy: -336.387 where: short stacking energy: -136.555 Base-Backbone interact. energy: -0.082 local terms energy: -141.023042 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -468.690214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.690214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.690214 (E_RNA) where: Base-Base interactions energy: -331.976 where: short stacking energy: -133.299 Base-Backbone interact. energy: -0.007 local terms energy: -136.707252 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -471.292418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.292418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.292418 (E_RNA) where: Base-Base interactions energy: -335.736 where: short stacking energy: -139.018 Base-Backbone interact. energy: -0.025 local terms energy: -138.835788 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -464.481170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.481170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.481170 (E_RNA) where: Base-Base interactions energy: -332.936 where: short stacking energy: -128.348 Base-Backbone interact. energy: 1.377 local terms energy: -132.922039 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.733 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: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -455.606747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.606747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.606747 (E_RNA) where: Base-Base interactions energy: -330.365 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.197 local terms energy: -125.045062 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -41.433 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -444.724343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.724343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.724343 (E_RNA) where: Base-Base interactions energy: -320.813 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.033 local terms energy: -123.878566 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -427.838700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.838700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.838700 (E_RNA) where: Base-Base interactions energy: -306.600 where: short stacking energy: -116.495 Base-Backbone interact. energy: -0.128 local terms energy: -121.110576 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -313.165257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.165257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.165257 (E_RNA) where: Base-Base interactions energy: -213.161 where: short stacking energy: -88.031 Base-Backbone interact. energy: -0.673 local terms energy: -99.332188 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -19.458 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: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -123.209092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.209092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.209092 (E_RNA) where: Base-Base interactions energy: -47.411 where: short stacking energy: -37.685 Base-Backbone interact. energy: -0.360 local terms energy: -75.437370 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -112.286471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.286471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.286471 (E_RNA) where: Base-Base interactions energy: -29.174 where: short stacking energy: -21.782 Base-Backbone interact. energy: 0.217 local terms energy: -83.329483 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -471.673069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.673069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.673069 (E_RNA) where: Base-Base interactions energy: -335.982 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.001 local terms energy: -135.690084 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -469.773484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.773484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.773484 (E_RNA) where: Base-Base interactions energy: -337.286 where: short stacking energy: -130.019 Base-Backbone interact. energy: -0.227 local terms energy: -132.391039 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -462.359075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.359075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.359075 (E_RNA) where: Base-Base interactions energy: -335.247 where: short stacking energy: -132.671 Base-Backbone interact. energy: -0.006 local terms energy: -127.106598 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -450.874092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.874092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.874092 (E_RNA) where: Base-Base interactions energy: -319.582 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.224 local terms energy: -131.067689 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -439.206031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.206031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.206031 (E_RNA) where: Base-Base interactions energy: -315.378 where: short stacking energy: -118.461 Base-Backbone interact. energy: 0.255 local terms energy: -124.082953 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -440.470070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.470070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.470070 (E_RNA) where: Base-Base interactions energy: -317.641 where: short stacking energy: -127.959 Base-Backbone interact. energy: -0.213 local terms energy: -122.923780 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -440.380029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.380029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.380029 (E_RNA) where: Base-Base interactions energy: -312.246 where: short stacking energy: -125.684 Base-Backbone interact. energy: -0.877 local terms energy: -127.257281 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -320.823265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.823265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.823265 (E_RNA) where: Base-Base interactions energy: -220.885 where: short stacking energy: -82.451 Base-Backbone interact. energy: 0.205 local terms energy: -100.142764 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -122.876130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.876130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.876130 (E_RNA) where: Base-Base interactions energy: -47.768 where: short stacking energy: -28.769 Base-Backbone interact. energy: -0.516 local terms energy: -74.591978 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -9.510 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: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -110.555491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.555491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.555491 (E_RNA) where: Base-Base interactions energy: -44.287 where: short stacking energy: -33.958 Base-Backbone interact. energy: -0.145 local terms energy: -66.123419 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: 0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -476.425773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.425773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.425773 (E_RNA) where: Base-Base interactions energy: -342.624 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.907 local terms energy: -132.894633 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -460.491146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.491146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.491146 (E_RNA) where: Base-Base interactions energy: -333.152 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.011 local terms energy: -127.327811 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -460.397763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.397763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.397763 (E_RNA) where: Base-Base interactions energy: -324.504 where: short stacking energy: -127.408 Base-Backbone interact. energy: -0.263 local terms energy: -135.630972 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -460.722531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.722531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.722531 (E_RNA) where: Base-Base interactions energy: -328.882 where: short stacking energy: -126.909 Base-Backbone interact. energy: -0.229 local terms energy: -131.611458 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -452.263728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.263728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.263728 (E_RNA) where: Base-Base interactions energy: -320.985 where: short stacking energy: -129.665 Base-Backbone interact. energy: -0.002 local terms energy: -131.276593 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -447.750490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.750490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.750490 (E_RNA) where: Base-Base interactions energy: -316.990 where: short stacking energy: -128.829 Base-Backbone interact. energy: 0.348 local terms energy: -131.108387 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -38.519 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: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -431.061033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.061033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.061033 (E_RNA) where: Base-Base interactions energy: -307.460 where: short stacking energy: -116.866 Base-Backbone interact. energy: -0.002 local terms energy: -123.599075 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -307.521937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.521937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.521937 (E_RNA) where: Base-Base interactions energy: -201.524 where: short stacking energy: -90.737 Base-Backbone interact. energy: 0.023 local terms energy: -106.020441 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -27.625 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -120.925239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.925239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.925239 (E_RNA) where: Base-Base interactions energy: -49.929 where: short stacking energy: -46.058 Base-Backbone interact. energy: 2.523 local terms energy: -73.519048 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -118.368988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.368988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.368988 (E_RNA) where: Base-Base interactions energy: -44.184 where: short stacking energy: -34.752 Base-Backbone interact. energy: -0.361 local terms energy: -76.130851 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -485.067292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.067292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.067292 (E_RNA) where: Base-Base interactions energy: -345.732 where: short stacking energy: -129.030 Base-Backbone interact. energy: -0.195 local terms energy: -139.139865 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -454.026233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.026233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.026233 (E_RNA) where: Base-Base interactions energy: -320.522 where: short stacking energy: -126.324 Base-Backbone interact. energy: -0.101 local terms energy: -133.403279 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -465.309558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.309558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.309558 (E_RNA) where: Base-Base interactions energy: -326.183 where: short stacking energy: -125.690 Base-Backbone interact. energy: -0.038 local terms energy: -139.088496 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -39.276 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: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -457.738270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.738270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.738270 (E_RNA) where: Base-Base interactions energy: -332.181 where: short stacking energy: -124.319 Base-Backbone interact. energy: -0.016 local terms energy: -125.541213 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -38.022 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: 83 Temperature: 1.100000 Total energy: -445.089949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.089949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.089949 (E_RNA) where: Base-Base interactions energy: -322.852 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.056 local terms energy: -123.270087 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -439.401669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.401669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.401669 (E_RNA) where: Base-Base interactions energy: -322.816 where: short stacking energy: -129.495 Base-Backbone interact. energy: -0.080 local terms energy: -116.505961 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -431.406421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.406421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.406421 (E_RNA) where: Base-Base interactions energy: -308.630 where: short stacking energy: -124.149 Base-Backbone interact. energy: -0.003 local terms energy: -122.772989 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -324.464022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.464022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.464022 (E_RNA) where: Base-Base interactions energy: -211.712 where: short stacking energy: -84.080 Base-Backbone interact. energy: -0.437 local terms energy: -112.315122 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -126.114722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.114722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.114722 (E_RNA) where: Base-Base interactions energy: -52.498 where: short stacking energy: -38.248 Base-Backbone interact. energy: -1.310 local terms energy: -72.306675 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -12.926 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: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -114.107428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.107428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.107428 (E_RNA) where: Base-Base interactions energy: -34.791 where: short stacking energy: -27.955 Base-Backbone interact. energy: 0.189 local terms energy: -79.505182 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -10.268 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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -486.638341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.638341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.638341 (E_RNA) where: Base-Base interactions energy: -348.032 where: short stacking energy: -132.780 Base-Backbone interact. energy: -0.604 local terms energy: -138.368503 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -467.751808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.751808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.751808 (E_RNA) where: Base-Base interactions energy: -326.438 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.682 local terms energy: -141.036099 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -461.012493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.012493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.012493 (E_RNA) where: Base-Base interactions energy: -326.657 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.094 local terms energy: -134.261026 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -37.025 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -460.862044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.862044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.862044 (E_RNA) where: Base-Base interactions energy: -325.011 where: short stacking energy: -132.471 Base-Backbone interact. energy: -0.071 local terms energy: -135.779727 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -447.503341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.503341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.503341 (E_RNA) where: Base-Base interactions energy: -312.402 where: short stacking energy: -125.828 Base-Backbone interact. energy: -0.852 local terms energy: -134.249840 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -37.889 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: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -436.579632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.579632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.579632 (E_RNA) where: Base-Base interactions energy: -317.447 where: short stacking energy: -129.832 Base-Backbone interact. energy: -0.005 local terms energy: -119.128204 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -40.851 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: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -432.353082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.353082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.353082 (E_RNA) where: Base-Base interactions energy: -305.186 where: short stacking energy: -124.732 Base-Backbone interact. energy: -0.001 local terms energy: -127.165684 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -36.778 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -317.102261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.102261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.102261 (E_RNA) where: Base-Base interactions energy: -211.822 where: short stacking energy: -88.834 Base-Backbone interact. energy: 1.258 local terms energy: -106.537786 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -127.489550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.489550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.489550 (E_RNA) where: Base-Base interactions energy: -44.512 where: short stacking energy: -32.781 Base-Backbone interact. energy: -0.221 local terms energy: -82.756699 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: 0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -121.358716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.358716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.358716 (E_RNA) where: Base-Base interactions energy: -49.819 where: short stacking energy: -33.673 Base-Backbone interact. energy: -0.789 local terms energy: -70.751153 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: 4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -491.689981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.689981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.689981 (E_RNA) where: Base-Base interactions energy: -351.780 where: short stacking energy: -137.279 Base-Backbone interact. energy: -0.007 local terms energy: -139.903251 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -465.254811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.254811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.254811 (E_RNA) where: Base-Base interactions energy: -330.154 where: short stacking energy: -131.519 Base-Backbone interact. energy: -0.048 local terms energy: -135.052050 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -38.579 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: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -461.279105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.279105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.279105 (E_RNA) where: Base-Base interactions energy: -332.594 where: short stacking energy: -136.201 Base-Backbone interact. energy: -0.020 local terms energy: -130.628028 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -450.981278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.981278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.981278 (E_RNA) where: Base-Base interactions energy: -321.268 where: short stacking energy: -127.450 Base-Backbone interact. energy: -0.139 local terms energy: -129.574955 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -38.890 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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -452.264757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.264757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.264757 (E_RNA) where: Base-Base interactions energy: -317.692 where: short stacking energy: -125.129 Base-Backbone interact. energy: -0.001 local terms energy: -134.571741 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -40.231 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: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -444.689300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.689300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.689300 (E_RNA) where: Base-Base interactions energy: -315.500 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.021 local terms energy: -129.167775 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -40.898 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: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -422.951769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.951769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.951769 (E_RNA) where: Base-Base interactions energy: -297.680 where: short stacking energy: -113.863 Base-Backbone interact. energy: -0.108 local terms energy: -125.163966 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -36.315 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: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -338.162970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.162970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.162970 (E_RNA) where: Base-Base interactions energy: -232.315 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.391 local terms energy: -105.456945 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -21.426 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: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -113.304979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.304979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.304979 (E_RNA) where: Base-Base interactions energy: -40.848 where: short stacking energy: -38.078 Base-Backbone interact. energy: -0.403 local terms energy: -72.054530 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: 1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -152.600662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.600662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.600662 (E_RNA) where: Base-Base interactions energy: -84.766 where: short stacking energy: -47.051 Base-Backbone interact. energy: -1.057 local terms energy: -66.777593 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -472.977269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.977269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.977269 (E_RNA) where: Base-Base interactions energy: -332.631 where: short stacking energy: -128.864 Base-Backbone interact. energy: -0.008 local terms energy: -140.392815 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -463.854338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.854338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.854338 (E_RNA) where: Base-Base interactions energy: -328.244 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.044 local terms energy: -135.567028 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -37.658 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: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -463.997509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.997509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.997509 (E_RNA) where: Base-Base interactions energy: -328.098 where: short stacking energy: -133.545 Base-Backbone interact. energy: -0.005 local terms energy: -138.872169 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.977 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -455.129210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.129210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.129210 (E_RNA) where: Base-Base interactions energy: -324.748 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.027 local terms energy: -130.354358 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -454.476150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.476150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.476150 (E_RNA) where: Base-Base interactions energy: -324.038 where: short stacking energy: -131.030 Base-Backbone interact. energy: -0.410 local terms energy: -130.028152 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -37.071 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -429.269059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.269059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.269059 (E_RNA) where: Base-Base interactions energy: -308.875 where: short stacking energy: -122.607 Base-Backbone interact. energy: 0.886 local terms energy: -121.279780 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -432.561610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.561610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.561610 (E_RNA) where: Base-Base interactions energy: -310.248 where: short stacking energy: -120.298 Base-Backbone interact. energy: -0.017 local terms energy: -122.296181 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -331.739457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.739457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.739457 (E_RNA) where: Base-Base interactions energy: -230.106 where: short stacking energy: -82.141 Base-Backbone interact. energy: -0.291 local terms energy: -101.342512 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -143.393906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.393906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.393906 (E_RNA) where: Base-Base interactions energy: -52.876 where: short stacking energy: -29.755 Base-Backbone interact. energy: -0.514 local terms energy: -90.004500 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -14.218 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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -117.612090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.612090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.612090 (E_RNA) where: Base-Base interactions energy: -49.844 where: short stacking energy: -39.548 Base-Backbone interact. energy: -0.488 local terms energy: -67.644693 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -12.420 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: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -474.959784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.959784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.959784 (E_RNA) where: Base-Base interactions energy: -334.253 where: short stacking energy: -132.928 Base-Backbone interact. energy: -0.001 local terms energy: -140.705468 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -470.039519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.039519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.039519 (E_RNA) where: Base-Base interactions energy: -330.853 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.630 local terms energy: -138.556252 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -462.447204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.447204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.447204 (E_RNA) where: Base-Base interactions energy: -336.018 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.165 local terms energy: -126.523593 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -464.253216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.253216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.253216 (E_RNA) where: Base-Base interactions energy: -326.771 where: short stacking energy: -130.451 Base-Backbone interact. energy: -0.253 local terms energy: -137.229120 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -465.041464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.041464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.041464 (E_RNA) where: Base-Base interactions energy: -327.795 where: short stacking energy: -116.748 Base-Backbone interact. energy: -0.167 local terms energy: -137.078694 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -435.898011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.898011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.898011 (E_RNA) where: Base-Base interactions energy: -297.599 where: short stacking energy: -111.714 Base-Backbone interact. energy: -0.117 local terms energy: -138.182778 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -37.619 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -434.187085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.187085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.187085 (E_RNA) where: Base-Base interactions energy: -312.623 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.026 local terms energy: -121.538230 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -308.163723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.163723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.163723 (E_RNA) where: Base-Base interactions energy: -210.373 where: short stacking energy: -87.942 Base-Backbone interact. energy: -0.485 local terms energy: -97.306243 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -22.002 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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -121.731819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.731819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.731819 (E_RNA) where: Base-Base interactions energy: -41.712 where: short stacking energy: -36.516 Base-Backbone interact. energy: 0.833 local terms energy: -81.072923 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -121.943250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.943250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.943250 (E_RNA) where: Base-Base interactions energy: -65.241 where: short stacking energy: -32.778 Base-Backbone interact. energy: -1.826 local terms energy: -54.876906 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: 4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -476.581971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.581971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.581971 (E_RNA) where: Base-Base interactions energy: -334.380 where: short stacking energy: -136.969 Base-Backbone interact. energy: 0.617 local terms energy: -142.819716 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -39.982 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: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -483.547934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.547934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.547934 (E_RNA) where: Base-Base interactions energy: -336.362 where: short stacking energy: -131.151 Base-Backbone interact. energy: -0.024 local terms energy: -147.162066 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -454.197234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.197234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.197234 (E_RNA) where: Base-Base interactions energy: -321.733 where: short stacking energy: -129.452 Base-Backbone interact. energy: -0.018 local terms energy: -132.445665 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -464.710996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.710996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.710996 (E_RNA) where: Base-Base interactions energy: -332.027 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.000 local terms energy: -133.978814 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -450.697322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.697322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.697322 (E_RNA) where: Base-Base interactions energy: -315.226 where: short stacking energy: -120.237 Base-Backbone interact. energy: -0.319 local terms energy: -135.152038 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -38.769 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: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -442.895042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.895042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.895042 (E_RNA) where: Base-Base interactions energy: -311.302 where: short stacking energy: -129.334 Base-Backbone interact. energy: -0.002 local terms energy: -131.591131 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -415.211663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.211663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.211663 (E_RNA) where: Base-Base interactions energy: -290.859 where: short stacking energy: -108.598 Base-Backbone interact. energy: -0.439 local terms energy: -123.913090 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -320.689273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.689273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.689273 (E_RNA) where: Base-Base interactions energy: -217.310 where: short stacking energy: -91.326 Base-Backbone interact. energy: -0.548 local terms energy: -102.831154 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -13.755 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: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -127.930502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.930502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.930502 (E_RNA) where: Base-Base interactions energy: -40.274 where: short stacking energy: -33.782 Base-Backbone interact. energy: -0.334 local terms energy: -87.323055 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -111.739162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.739162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.739162 (E_RNA) where: Base-Base interactions energy: -48.054 where: short stacking energy: -20.870 Base-Backbone interact. energy: 1.005 local terms energy: -64.690860 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: 0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -477.067940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.067940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.067940 (E_RNA) where: Base-Base interactions energy: -334.651 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.001 local terms energy: -142.415874 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -43.353 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -479.726753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.726753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.726753 (E_RNA) where: Base-Base interactions energy: -334.249 where: short stacking energy: -132.651 Base-Backbone interact. energy: 0.230 local terms energy: -145.708732 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -43.252 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: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -462.961087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.961087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.961087 (E_RNA) where: Base-Base interactions energy: -327.849 where: short stacking energy: -130.971 Base-Backbone interact. energy: -0.169 local terms energy: -134.943659 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -455.975474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.975474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.975474 (E_RNA) where: Base-Base interactions energy: -327.863 where: short stacking energy: -136.083 Base-Backbone interact. energy: -0.241 local terms energy: -127.871051 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -37.541 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -421.756159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.756159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.756159 (E_RNA) where: Base-Base interactions energy: -297.126 where: short stacking energy: -117.258 Base-Backbone interact. energy: -0.710 local terms energy: -123.920548 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -447.016018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.016018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.016018 (E_RNA) where: Base-Base interactions energy: -320.433 where: short stacking energy: -125.462 Base-Backbone interact. energy: -0.090 local terms energy: -126.492735 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -37.320 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: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -427.261354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.261354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.261354 (E_RNA) where: Base-Base interactions energy: -309.850 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.292 local terms energy: -117.571527 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -361.762282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.762282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.762282 (E_RNA) where: Base-Base interactions energy: -249.748 where: short stacking energy: -99.614 Base-Backbone interact. energy: -0.154 local terms energy: -111.861084 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -144.972178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.972178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.972178 (E_RNA) where: Base-Base interactions energy: -73.342 where: short stacking energy: -47.988 Base-Backbone interact. energy: 0.150 local terms energy: -71.780091 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -9.614 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -110.606475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.606475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.606475 (E_RNA) where: Base-Base interactions energy: -38.353 where: short stacking energy: -37.588 Base-Backbone interact. energy: -0.271 local terms energy: -71.981975 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: 0.474 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -488.630271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.630271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.630271 (E_RNA) where: Base-Base interactions energy: -350.776 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.024 local terms energy: -137.830268 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -463.405982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.405982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.405982 (E_RNA) where: Base-Base interactions energy: -325.643 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.001 local terms energy: -137.981304 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -462.589366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.589366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.589366 (E_RNA) where: Base-Base interactions energy: -323.397 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.287 local terms energy: -138.905569 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -41.735 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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -459.602756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.602756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.602756 (E_RNA) where: Base-Base interactions energy: -326.491 where: short stacking energy: -133.483 Base-Backbone interact. energy: -0.060 local terms energy: -133.166459 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -455.429619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.429619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.429619 (E_RNA) where: Base-Base interactions energy: -318.704 where: short stacking energy: -126.516 Base-Backbone interact. energy: -0.001 local terms energy: -136.724479 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -40.418 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -443.188033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.188033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.188033 (E_RNA) where: Base-Base interactions energy: -321.188 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.035 local terms energy: -124.586374 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -427.247411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.247411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.247411 (E_RNA) where: Base-Base interactions energy: -310.866 where: short stacking energy: -115.299 Base-Backbone interact. energy: 0.021 local terms energy: -117.237124 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -379.624799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.624799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.624799 (E_RNA) where: Base-Base interactions energy: -266.555 where: short stacking energy: -101.542 Base-Backbone interact. energy: 0.007 local terms energy: -113.928068 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -131.828820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.828820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.828820 (E_RNA) where: Base-Base interactions energy: -52.369 where: short stacking energy: -33.370 Base-Backbone interact. energy: -0.273 local terms energy: -79.186671 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -3.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -115.104508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.104508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.104508 (E_RNA) where: Base-Base interactions energy: -51.463 where: short stacking energy: -31.280 Base-Backbone interact. energy: 1.000 local terms energy: -64.641530 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -2.890 tors. eta vs tors. theta energy: 3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -475.990864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.990864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.990864 (E_RNA) where: Base-Base interactions energy: -334.750 where: short stacking energy: -128.784 Base-Backbone interact. energy: -0.162 local terms energy: -141.078621 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -473.378122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.378122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.378122 (E_RNA) where: Base-Base interactions energy: -332.225 where: short stacking energy: -125.508 Base-Backbone interact. energy: -0.126 local terms energy: -141.027611 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -38.592 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: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -459.406083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.406083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.406083 (E_RNA) where: Base-Base interactions energy: -325.403 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.030 local terms energy: -134.807588 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -455.173742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.173742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.173742 (E_RNA) where: Base-Base interactions energy: -315.281 where: short stacking energy: -125.451 Base-Backbone interact. energy: -0.031 local terms energy: -139.862132 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -463.067074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.067074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.067074 (E_RNA) where: Base-Base interactions energy: -332.299 where: short stacking energy: -123.484 Base-Backbone interact. energy: -0.081 local terms energy: -131.214910 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -434.103918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.103918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.103918 (E_RNA) where: Base-Base interactions energy: -317.559 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.013 local terms energy: -116.531480 where: bonds (distance) C4'-P energy: -7.954 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.655 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -441.378041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.378041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.378041 (E_RNA) where: Base-Base interactions energy: -313.559 where: short stacking energy: -120.292 Base-Backbone interact. energy: -0.407 local terms energy: -127.842363 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -384.863835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.863835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.863835 (E_RNA) where: Base-Base interactions energy: -264.966 where: short stacking energy: -95.604 Base-Backbone interact. energy: -0.192 local terms energy: -119.705852 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -128.920085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.920085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.920085 (E_RNA) where: Base-Base interactions energy: -47.574 where: short stacking energy: -40.318 Base-Backbone interact. energy: -0.150 local terms energy: -81.195219 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -7.907 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: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -124.291118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.291118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.291118 (E_RNA) where: Base-Base interactions energy: -57.215 where: short stacking energy: -26.535 Base-Backbone interact. energy: 0.682 local terms energy: -67.758706 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -468.955184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.955184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.955184 (E_RNA) where: Base-Base interactions energy: -329.334 where: short stacking energy: -132.870 Base-Backbone interact. energy: -0.072 local terms energy: -140.043649 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -474.760390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.760390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.760390 (E_RNA) where: Base-Base interactions energy: -334.464 where: short stacking energy: -131.664 Base-Backbone interact. energy: -0.021 local terms energy: -140.274841 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -41.725 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: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -458.155580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.155580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.155580 (E_RNA) where: Base-Base interactions energy: -322.801 where: short stacking energy: -126.600 Base-Backbone interact. energy: -0.007 local terms energy: -135.346994 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -41.268 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: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -465.118766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.118766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.118766 (E_RNA) where: Base-Base interactions energy: -326.431 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.122 local terms energy: -138.566060 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -447.113862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.113862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.113862 (E_RNA) where: Base-Base interactions energy: -308.029 where: short stacking energy: -117.700 Base-Backbone interact. energy: -0.031 local terms energy: -139.054387 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -447.411320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.411320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.411320 (E_RNA) where: Base-Base interactions energy: -324.334 where: short stacking energy: -130.050 Base-Backbone interact. energy: 0.721 local terms energy: -123.922475 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -433.502710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.502710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.502710 (E_RNA) where: Base-Base interactions energy: -313.325 where: short stacking energy: -123.126 Base-Backbone interact. energy: -0.035 local terms energy: -122.160108 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -390.166912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.166912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.166912 (E_RNA) where: Base-Base interactions energy: -285.931 where: short stacking energy: -105.467 Base-Backbone interact. energy: 0.157 local terms energy: -104.392496 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -29.877 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -126.217201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.217201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.217201 (E_RNA) where: Base-Base interactions energy: -45.842 where: short stacking energy: -22.169 Base-Backbone interact. energy: -0.698 local terms energy: -79.677045 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: 2.249 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: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -112.380579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.380579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.380579 (E_RNA) where: Base-Base interactions energy: -46.788 where: short stacking energy: -40.970 Base-Backbone interact. energy: 2.872 local terms energy: -68.463800 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -8.583 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: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -476.654828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.654828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.654828 (E_RNA) where: Base-Base interactions energy: -329.941 where: short stacking energy: -130.261 Base-Backbone interact. energy: -0.082 local terms energy: -146.631590 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -475.202509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.202509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.202509 (E_RNA) where: Base-Base interactions energy: -334.247 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.570 local terms energy: -140.385497 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -43.238 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: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -459.282531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.282531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.282531 (E_RNA) where: Base-Base interactions energy: -323.010 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.053 local terms energy: -136.220008 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -466.005502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.005502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.005502 (E_RNA) where: Base-Base interactions energy: -337.049 where: short stacking energy: -127.050 Base-Backbone interact. energy: -0.011 local terms energy: -128.944818 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -39.644 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -441.972277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.972277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.972277 (E_RNA) where: Base-Base interactions energy: -306.516 where: short stacking energy: -122.424 Base-Backbone interact. energy: -0.004 local terms energy: -135.452815 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -39.364 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: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -447.244570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.244570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.244570 (E_RNA) where: Base-Base interactions energy: -314.103 where: short stacking energy: -117.031 Base-Backbone interact. energy: -0.368 local terms energy: -132.773190 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -436.640375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.640375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.640375 (E_RNA) where: Base-Base interactions energy: -318.699 where: short stacking energy: -122.155 Base-Backbone interact. energy: -0.330 local terms energy: -118.357961 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -382.555198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.555198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.555198 (E_RNA) where: Base-Base interactions energy: -266.771 where: short stacking energy: -104.212 Base-Backbone interact. energy: -0.007 local terms energy: -116.066183 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -113.352016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.352016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.352016 (E_RNA) where: Base-Base interactions energy: -43.761 where: short stacking energy: -28.220 Base-Backbone interact. energy: 0.731 local terms energy: -70.322164 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -9.549 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: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -106.873463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.873463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.873463 (E_RNA) where: Base-Base interactions energy: -39.944 where: short stacking energy: -35.284 Base-Backbone interact. energy: 3.877 local terms energy: -70.807005 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -480.975104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.975104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.975104 (E_RNA) where: Base-Base interactions energy: -333.956 where: short stacking energy: -130.629 Base-Backbone interact. energy: -0.002 local terms energy: -147.017229 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -42.473 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -479.399189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.399189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.399189 (E_RNA) where: Base-Base interactions energy: -341.215 where: short stacking energy: -131.822 Base-Backbone interact. energy: -0.244 local terms energy: -137.940039 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -40.283 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: 94 Temperature: 1.000000 Total energy: -474.784352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.784352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.784352 (E_RNA) where: Base-Base interactions energy: -337.573 where: short stacking energy: -138.563 Base-Backbone interact. energy: -0.001 local terms energy: -137.210788 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -42.926 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -458.091696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.091696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.091696 (E_RNA) where: Base-Base interactions energy: -329.266 where: short stacking energy: -131.291 Base-Backbone interact. energy: -0.249 local terms energy: -128.576158 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -448.153068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.153068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.153068 (E_RNA) where: Base-Base interactions energy: -324.170 where: short stacking energy: -128.330 Base-Backbone interact. energy: -0.080 local terms energy: -124.041223 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -444.470413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.470413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.470413 (E_RNA) where: Base-Base interactions energy: -319.337 where: short stacking energy: -121.116 Base-Backbone interact. energy: 0.688 local terms energy: -125.821417 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -35.184 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: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -439.652805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.652805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.652805 (E_RNA) where: Base-Base interactions energy: -324.286 where: short stacking energy: -120.840 Base-Backbone interact. energy: -0.206 local terms energy: -115.372146 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -375.377889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.377889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.377889 (E_RNA) where: Base-Base interactions energy: -262.711 where: short stacking energy: -103.914 Base-Backbone interact. energy: -1.053 local terms energy: -111.614512 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -117.892861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.892861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.892861 (E_RNA) where: Base-Base interactions energy: -41.817 where: short stacking energy: -26.323 Base-Backbone interact. energy: -0.939 local terms energy: -75.137187 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -0.774 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -122.141221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.141221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.141221 (E_RNA) where: Base-Base interactions energy: -48.760 where: short stacking energy: -30.012 Base-Backbone interact. energy: 1.876 local terms energy: -77.657931 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: 2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -485.778646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.778646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.778646 (E_RNA) where: Base-Base interactions energy: -331.750 where: short stacking energy: -138.947 Base-Backbone interact. energy: -0.003 local terms energy: -154.025329 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -474.790618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.790618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.790618 (E_RNA) where: Base-Base interactions energy: -337.041 where: short stacking energy: -119.746 Base-Backbone interact. energy: -0.191 local terms energy: -137.559137 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -36.837 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: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -460.194356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.194356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.194356 (E_RNA) where: Base-Base interactions energy: -328.815 where: short stacking energy: -130.200 Base-Backbone interact. energy: -0.017 local terms energy: -131.362961 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -42.441 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -456.578781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.578781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.578781 (E_RNA) where: Base-Base interactions energy: -326.123 where: short stacking energy: -132.511 Base-Backbone interact. energy: -0.766 local terms energy: -129.689856 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -39.001 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: 95 Temperature: 1.100000 Total energy: -453.345508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.345508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.345508 (E_RNA) where: Base-Base interactions energy: -325.862 where: short stacking energy: -131.921 Base-Backbone interact. energy: -0.094 local terms energy: -127.389145 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -39.951 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -442.433845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.433845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.433845 (E_RNA) where: Base-Base interactions energy: -318.732 where: short stacking energy: -123.827 Base-Backbone interact. energy: -0.003 local terms energy: -123.699284 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -429.250737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.250737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.250737 (E_RNA) where: Base-Base interactions energy: -308.610 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.019 local terms energy: -121.386510 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -404.476511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.476511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.476511 (E_RNA) where: Base-Base interactions energy: -282.531 where: short stacking energy: -105.675 Base-Backbone interact. energy: 2.201 local terms energy: -124.146153 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -117.762656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.762656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.762656 (E_RNA) where: Base-Base interactions energy: -36.941 where: short stacking energy: -20.993 Base-Backbone interact. energy: -0.415 local terms energy: -80.407511 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: 4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -149.566158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.566158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.566158 (E_RNA) where: Base-Base interactions energy: -65.157 where: short stacking energy: -43.816 Base-Backbone interact. energy: -1.284 local terms energy: -83.410371 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -479.741935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.741935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.741935 (E_RNA) where: Base-Base interactions energy: -339.664 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.364 local terms energy: -139.713752 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -39.663 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -476.671865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.671865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.671865 (E_RNA) where: Base-Base interactions energy: -330.549 where: short stacking energy: -136.293 Base-Backbone interact. energy: -0.000 local terms energy: -146.122488 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -460.009820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.009820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.009820 (E_RNA) where: Base-Base interactions energy: -331.994 where: short stacking energy: -135.723 Base-Backbone interact. energy: -0.107 local terms energy: -127.908384 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -40.264 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -458.642217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.642217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.642217 (E_RNA) where: Base-Base interactions energy: -339.128 where: short stacking energy: -128.270 Base-Backbone interact. energy: -0.065 local terms energy: -119.449526 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -455.315645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.315645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.315645 (E_RNA) where: Base-Base interactions energy: -323.577 where: short stacking energy: -128.347 Base-Backbone interact. energy: -0.126 local terms energy: -131.612281 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -40.380 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: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -442.591690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.591690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.591690 (E_RNA) where: Base-Base interactions energy: -315.400 where: short stacking energy: -123.825 Base-Backbone interact. energy: -0.020 local terms energy: -127.172513 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -39.904 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -412.463224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.463224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.463224 (E_RNA) where: Base-Base interactions energy: -293.370 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.013 local terms energy: -123.019372 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -379.153178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.153178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.153178 (E_RNA) where: Base-Base interactions energy: -283.035 where: short stacking energy: -111.342 Base-Backbone interact. energy: 0.480 local terms energy: -96.827269 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -16.981 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: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -115.570371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.570371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.570371 (E_RNA) where: Base-Base interactions energy: -32.826 where: short stacking energy: -26.009 Base-Backbone interact. energy: -1.793 local terms energy: -81.095942 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: 5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -109.522548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.522548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.522548 (E_RNA) where: Base-Base interactions energy: -36.327 where: short stacking energy: -31.491 Base-Backbone interact. energy: -1.286 local terms energy: -71.967882 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: 6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -468.325317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.325317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.325317 (E_RNA) where: Base-Base interactions energy: -328.780 where: short stacking energy: -123.578 Base-Backbone interact. energy: -0.494 local terms energy: -139.157390 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -474.590436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.590436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.590436 (E_RNA) where: Base-Base interactions energy: -330.107 where: short stacking energy: -128.308 Base-Backbone interact. energy: -0.001 local terms energy: -144.483336 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -455.941623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.941623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.941623 (E_RNA) where: Base-Base interactions energy: -318.840 where: short stacking energy: -126.901 Base-Backbone interact. energy: -0.023 local terms energy: -138.269850 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -467.881335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.881335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.881335 (E_RNA) where: Base-Base interactions energy: -327.083 where: short stacking energy: -131.385 Base-Backbone interact. energy: -0.004 local terms energy: -140.794506 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -450.795496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.795496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.795496 (E_RNA) where: Base-Base interactions energy: -321.705 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.001 local terms energy: -129.089392 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -39.706 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: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -445.708987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.708987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.708987 (E_RNA) where: Base-Base interactions energy: -324.086 where: short stacking energy: -117.049 Base-Backbone interact. energy: -0.439 local terms energy: -121.718567 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -376.216521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.216521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.216521 (E_RNA) where: Base-Base interactions energy: -256.893 where: short stacking energy: -98.227 Base-Backbone interact. energy: -0.108 local terms energy: -119.215679 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -374.937006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.937006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.937006 (E_RNA) where: Base-Base interactions energy: -265.634 where: short stacking energy: -103.828 Base-Backbone interact. energy: -0.118 local terms energy: -112.028927 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.844 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -115.324318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.324318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.324318 (E_RNA) where: Base-Base interactions energy: -46.760 where: short stacking energy: -36.972 Base-Backbone interact. energy: 0.299 local terms energy: -69.295934 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -13.075 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: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -110.572200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.572200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.572200 (E_RNA) where: Base-Base interactions energy: -39.000 where: short stacking energy: -17.895 Base-Backbone interact. energy: 0.480 local terms energy: -73.335047 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: 2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -478.062959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.062959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062959 (E_RNA) where: Base-Base interactions energy: -333.912 where: short stacking energy: -133.884 Base-Backbone interact. energy: -0.001 local terms energy: -144.150492 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -463.131815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.131815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.131815 (E_RNA) where: Base-Base interactions energy: -327.308 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.007 local terms energy: -136.293530 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -467.796828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.796828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.796828 (E_RNA) where: Base-Base interactions energy: -330.485 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.001 local terms energy: -137.634406 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -456.584238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.584238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.584238 (E_RNA) where: Base-Base interactions energy: -323.039 where: short stacking energy: -124.961 Base-Backbone interact. energy: -0.352 local terms energy: -133.193855 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -36.632 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: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -450.758751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.758751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.758751 (E_RNA) where: Base-Base interactions energy: -328.276 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.027 local terms energy: -123.030072 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -433.664039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.664039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.664039 (E_RNA) where: Base-Base interactions energy: -308.084 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.273 local terms energy: -125.307087 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -38.499 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -387.853190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.853190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.853190 (E_RNA) where: Base-Base interactions energy: -262.962 where: short stacking energy: -105.913 Base-Backbone interact. energy: -0.286 local terms energy: -124.604586 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -385.888356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.888356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.888356 (E_RNA) where: Base-Base interactions energy: -272.980 where: short stacking energy: -104.954 Base-Backbone interact. energy: -0.010 local terms energy: -114.521697 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -116.652619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.652619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.652619 (E_RNA) where: Base-Base interactions energy: -43.039 where: short stacking energy: -25.420 Base-Backbone interact. energy: 0.607 local terms energy: -74.342254 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: 1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -107.198690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.198690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.198690 (E_RNA) where: Base-Base interactions energy: -32.212 where: short stacking energy: -21.156 Base-Backbone interact. energy: -0.858 local terms energy: -74.128793 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -476.343298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.343298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.343298 (E_RNA) where: Base-Base interactions energy: -333.915 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.001 local terms energy: -142.427746 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -469.067593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.067593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.067593 (E_RNA) where: Base-Base interactions energy: -328.318 where: short stacking energy: -130.782 Base-Backbone interact. energy: -0.001 local terms energy: -140.748911 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -470.576322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.576322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.576322 (E_RNA) where: Base-Base interactions energy: -330.319 where: short stacking energy: -126.834 Base-Backbone interact. energy: -0.093 local terms energy: -140.801496 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -459.648296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.648296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.648296 (E_RNA) where: Base-Base interactions energy: -323.285 where: short stacking energy: -125.776 Base-Backbone interact. energy: -0.345 local terms energy: -136.017975 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -40.599 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: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -452.592615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.592615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.592615 (E_RNA) where: Base-Base interactions energy: -316.655 where: short stacking energy: -121.438 Base-Backbone interact. energy: -0.001 local terms energy: -135.935936 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -444.694156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.694156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.694156 (E_RNA) where: Base-Base interactions energy: -318.907 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.027 local terms energy: -125.760374 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -35.742 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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -402.655426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.655426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.655426 (E_RNA) where: Base-Base interactions energy: -284.567 where: short stacking energy: -112.749 Base-Backbone interact. energy: -0.012 local terms energy: -118.509721 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -388.807905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.807905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.807905 (E_RNA) where: Base-Base interactions energy: -265.426 where: short stacking energy: -103.399 Base-Backbone interact. energy: -0.006 local terms energy: -123.375522 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -111.082910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.082910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.082910 (E_RNA) where: Base-Base interactions energy: -35.598 where: short stacking energy: -35.070 Base-Backbone interact. energy: -0.351 local terms energy: -75.416732 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: 3.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -111.594200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.594200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.594200 (E_RNA) where: Base-Base interactions energy: -31.796 where: short stacking energy: -27.308 Base-Backbone interact. energy: -1.154 local terms energy: -78.644502 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -493.744850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.744850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.744850 (E_RNA) where: Base-Base interactions energy: -351.375 where: short stacking energy: -146.658 Base-Backbone interact. energy: -0.000 local terms energy: -142.369273 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -477.457949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.457949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.457949 (E_RNA) where: Base-Base interactions energy: -340.748 where: short stacking energy: -138.337 Base-Backbone interact. energy: -0.002 local terms energy: -136.707617 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -43.348 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -463.311245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.311245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.311245 (E_RNA) where: Base-Base interactions energy: -327.451 where: short stacking energy: -134.036 Base-Backbone interact. energy: -0.137 local terms energy: -136.166599 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -450.371206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.371206 (E_RNA) where: Base-Base interactions energy: -312.187 where: short stacking energy: -120.867 Base-Backbone interact. energy: -0.003 local terms energy: -138.181533 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -35.672 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: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -457.747276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.747276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.747276 (E_RNA) where: Base-Base interactions energy: -329.296 where: short stacking energy: -131.875 Base-Backbone interact. energy: -0.001 local terms energy: -129.043721 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -444.887939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.887939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.887939 (E_RNA) where: Base-Base interactions energy: -313.810 where: short stacking energy: -127.601 Base-Backbone interact. energy: -0.022 local terms energy: -131.055591 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -436.960584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.960584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.960584 (E_RNA) where: Base-Base interactions energy: -315.109 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.660 local terms energy: -121.844029 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -384.603000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.603000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.603000 (E_RNA) where: Base-Base interactions energy: -268.426 where: short stacking energy: -110.312 Base-Backbone interact. energy: -0.130 local terms energy: -116.651635 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -125.297320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.297320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.297320 (E_RNA) where: Base-Base interactions energy: -39.834 where: short stacking energy: -26.160 Base-Backbone interact. energy: -0.585 local terms energy: -85.515585 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -17.351 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: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -137.222076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.222076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.222076 (E_RNA) where: Base-Base interactions energy: -59.627 where: short stacking energy: -28.680 Base-Backbone interact. energy: -0.277 local terms energy: -78.353529 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -483.828646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.828646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.828646 (E_RNA) where: Base-Base interactions energy: -343.352 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.004 local terms energy: -140.471974 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -41.576 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: 101 Temperature: 0.950000 Total energy: -484.325072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.325072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.325072 (E_RNA) where: Base-Base interactions energy: -342.936 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.005 local terms energy: -141.383530 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -455.912163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.912163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.912163 (E_RNA) where: Base-Base interactions energy: -324.709 where: short stacking energy: -125.289 Base-Backbone interact. energy: -0.126 local terms energy: -131.076715 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -40.172 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -452.116541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.116541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.116541 (E_RNA) where: Base-Base interactions energy: -320.140 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.298 local terms energy: -131.678673 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -35.863 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -430.121696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.121696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.121696 (E_RNA) where: Base-Base interactions energy: -301.321 where: short stacking energy: -115.701 Base-Backbone interact. energy: -0.031 local terms energy: -128.769906 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -37.411 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: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -436.236882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.236882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.236882 (E_RNA) where: Base-Base interactions energy: -306.362 where: short stacking energy: -127.599 Base-Backbone interact. energy: -0.010 local terms energy: -129.864886 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -442.775043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.775043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.775043 (E_RNA) where: Base-Base interactions energy: -313.589 where: short stacking energy: -121.261 Base-Backbone interact. energy: 0.126 local terms energy: -130.916725 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -367.607616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.607616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.607616 (E_RNA) where: Base-Base interactions energy: -269.886 where: short stacking energy: -109.000 Base-Backbone interact. energy: 0.543 local terms energy: -98.264782 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -156.952093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.952093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.952093 (E_RNA) where: Base-Base interactions energy: -73.085 where: short stacking energy: -36.094 Base-Backbone interact. energy: -0.406 local terms energy: -83.461334 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: 1.568 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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -126.017731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.017731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.017731 (E_RNA) where: Base-Base interactions energy: -58.600 where: short stacking energy: -33.709 Base-Backbone interact. energy: 0.329 local terms energy: -67.747331 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: 1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -477.404409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.404409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.404409 (E_RNA) where: Base-Base interactions energy: -340.908 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.000 local terms energy: -136.495708 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -41.338 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -465.068198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.068198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.068198 (E_RNA) where: Base-Base interactions energy: -323.448 where: short stacking energy: -120.861 Base-Backbone interact. energy: -0.004 local terms energy: -141.616466 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -456.841403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.841403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.841403 (E_RNA) where: Base-Base interactions energy: -329.768 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.058 local terms energy: -127.016151 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -37.133 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: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -448.526081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.526081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.526081 (E_RNA) where: Base-Base interactions energy: -322.021 where: short stacking energy: -127.874 Base-Backbone interact. energy: -0.086 local terms energy: -130.618702 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -447.659301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.659301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.659301 (E_RNA) where: Base-Base interactions energy: -321.609 where: short stacking energy: -125.865 Base-Backbone interact. energy: -0.030 local terms energy: -127.122027 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -447.791113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.791113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.791113 (E_RNA) where: Base-Base interactions energy: -312.768 where: short stacking energy: -124.949 Base-Backbone interact. energy: -0.663 local terms energy: -134.359971 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -428.624436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.624436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.624436 (E_RNA) where: Base-Base interactions energy: -306.166 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.125 local terms energy: -122.633150 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -387.967955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.967955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.967955 (E_RNA) where: Base-Base interactions energy: -268.140 where: short stacking energy: -108.478 Base-Backbone interact. energy: 1.653 local terms energy: -121.481037 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -160.237380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.237380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.237380 (E_RNA) where: Base-Base interactions energy: -95.042 where: short stacking energy: -39.059 Base-Backbone interact. energy: 1.599 local terms energy: -66.793987 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -1.949 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: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -109.915432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.915432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.915432 (E_RNA) where: Base-Base interactions energy: -37.548 where: short stacking energy: -24.311 Base-Backbone interact. energy: -0.660 local terms energy: -71.707377 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -476.475159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.475159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.475159 (E_RNA) where: Base-Base interactions energy: -330.841 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.007 local terms energy: -145.627825 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -45.511 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: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -484.102217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.102217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.102217 (E_RNA) where: Base-Base interactions energy: -352.290 where: short stacking energy: -135.312 Base-Backbone interact. energy: -0.023 local terms energy: -131.789377 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -42.506 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: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -449.953355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.953355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.953355 (E_RNA) where: Base-Base interactions energy: -325.848 where: short stacking energy: -125.848 Base-Backbone interact. energy: 0.021 local terms energy: -125.217353 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -452.012353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.012353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.012353 (E_RNA) where: Base-Base interactions energy: -320.237 where: short stacking energy: -126.228 Base-Backbone interact. energy: -0.022 local terms energy: -131.752909 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -443.482346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.482346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.482346 (E_RNA) where: Base-Base interactions energy: -316.082 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.008 local terms energy: -127.549268 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -442.253948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.253948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.253948 (E_RNA) where: Base-Base interactions energy: -310.765 where: short stacking energy: -121.307 Base-Backbone interact. energy: -0.024 local terms energy: -131.628814 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -422.471361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.471361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.471361 (E_RNA) where: Base-Base interactions energy: -305.731 where: short stacking energy: -119.435 Base-Backbone interact. energy: 1.312 local terms energy: -118.052478 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -398.330149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.330149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.330149 (E_RNA) where: Base-Base interactions energy: -283.739 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.251 local terms energy: -114.340783 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -31.608 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: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -121.915336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.915336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.915336 (E_RNA) where: Base-Base interactions energy: -38.875 where: short stacking energy: -32.625 Base-Backbone interact. energy: -0.901 local terms energy: -82.138732 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -2.584 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: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -108.240899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.240899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.240899 (E_RNA) where: Base-Base interactions energy: -30.463 where: short stacking energy: -29.309 Base-Backbone interact. energy: -0.114 local terms energy: -78.312002 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: 3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -489.957992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.957992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.957992 (E_RNA) where: Base-Base interactions energy: -350.008 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.126 local terms energy: -139.824478 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -467.048492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.048492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.048492 (E_RNA) where: Base-Base interactions energy: -327.335 where: short stacking energy: -131.509 Base-Backbone interact. energy: -0.001 local terms energy: -139.713073 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -453.758527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.758527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.758527 (E_RNA) where: Base-Base interactions energy: -329.878 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.480 local terms energy: -123.957133 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -444.986162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.986162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.986162 (E_RNA) where: Base-Base interactions energy: -315.212 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.065 local terms energy: -130.157478 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -457.163558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.163558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.163558 (E_RNA) where: Base-Base interactions energy: -317.888 where: short stacking energy: -123.977 Base-Backbone interact. energy: -0.173 local terms energy: -139.102119 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -436.956052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.956052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.956052 (E_RNA) where: Base-Base interactions energy: -317.806 where: short stacking energy: -128.376 Base-Backbone interact. energy: -0.474 local terms energy: -118.676011 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -442.850545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.850545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.850545 (E_RNA) where: Base-Base interactions energy: -318.015 where: short stacking energy: -125.642 Base-Backbone interact. energy: -0.405 local terms energy: -125.430896 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -387.983188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.983188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.983188 (E_RNA) where: Base-Base interactions energy: -267.335 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.496 local terms energy: -120.151996 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -125.076774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.076774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.076774 (E_RNA) where: Base-Base interactions energy: -41.344 where: short stacking energy: -26.425 Base-Backbone interact. energy: -2.134 local terms energy: -81.598496 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -114.751025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.751025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.751025 (E_RNA) where: Base-Base interactions energy: -36.728 where: short stacking energy: -36.677 Base-Backbone interact. energy: -0.246 local terms energy: -78.036783 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -12.532 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: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -500.985876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.985876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.985876 (E_RNA) where: Base-Base interactions energy: -349.815 where: short stacking energy: -134.758 Base-Backbone interact. energy: -0.031 local terms energy: -151.139935 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -43.058 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: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -478.287265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.287265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.287265 (E_RNA) where: Base-Base interactions energy: -341.663 where: short stacking energy: -127.738 Base-Backbone interact. energy: 0.500 local terms energy: -137.123986 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -40.060 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: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -451.526360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.526360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.526360 (E_RNA) where: Base-Base interactions energy: -317.619 where: short stacking energy: -121.106 Base-Backbone interact. energy: -0.601 local terms energy: -134.393505 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -451.098641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.098641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.098641 (E_RNA) where: Base-Base interactions energy: -318.961 where: short stacking energy: -126.208 Base-Backbone interact. energy: -0.043 local terms energy: -132.094908 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -39.086 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: 105 Temperature: 1.100000 Total energy: -463.555403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.555403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.555403 (E_RNA) where: Base-Base interactions energy: -326.029 where: short stacking energy: -134.693 Base-Backbone interact. energy: -0.005 local terms energy: -137.521486 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -442.642016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.642016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.642016 (E_RNA) where: Base-Base interactions energy: -315.163 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.008 local terms energy: -127.471337 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -40.702 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: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -438.330436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.330436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.330436 (E_RNA) where: Base-Base interactions energy: -314.527 where: short stacking energy: -121.172 Base-Backbone interact. energy: 0.665 local terms energy: -124.922376 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -380.784233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.784233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.784233 (E_RNA) where: Base-Base interactions energy: -258.670 where: short stacking energy: -99.684 Base-Backbone interact. energy: 0.394 local terms energy: -122.508428 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -29.564 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: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -131.511084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.511084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.511084 (E_RNA) where: Base-Base interactions energy: -44.371 where: short stacking energy: -25.055 Base-Backbone interact. energy: -0.924 local terms energy: -86.215553 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -124.715151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.715151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.715151 (E_RNA) where: Base-Base interactions energy: -47.751 where: short stacking energy: -39.956 Base-Backbone interact. energy: -0.512 local terms energy: -76.452386 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -490.335112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.335112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.335112 (E_RNA) where: Base-Base interactions energy: -351.978 where: short stacking energy: -133.925 Base-Backbone interact. energy: 1.810 local terms energy: -140.167146 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -485.840128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.840128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.840128 (E_RNA) where: Base-Base interactions energy: -347.347 where: short stacking energy: -128.040 Base-Backbone interact. energy: -0.215 local terms energy: -138.278481 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -451.139836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.139836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.139836 (E_RNA) where: Base-Base interactions energy: -315.274 where: short stacking energy: -126.001 Base-Backbone interact. energy: -0.100 local terms energy: -135.765013 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -448.161618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.161618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.161618 (E_RNA) where: Base-Base interactions energy: -320.631 where: short stacking energy: -127.804 Base-Backbone interact. energy: -0.112 local terms energy: -127.570434 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -468.899250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.899250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.899250 (E_RNA) where: Base-Base interactions energy: -332.256 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.006 local terms energy: -136.638036 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -443.266835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.266835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.266835 (E_RNA) where: Base-Base interactions energy: -316.446 where: short stacking energy: -125.153 Base-Backbone interact. energy: -0.066 local terms energy: -126.904934 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -433.600969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.600969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.600969 (E_RNA) where: Base-Base interactions energy: -306.327 where: short stacking energy: -128.296 Base-Backbone interact. energy: -0.002 local terms energy: -129.182586 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -402.526081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.526081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.526081 (E_RNA) where: Base-Base interactions energy: -293.403 where: short stacking energy: -112.972 Base-Backbone interact. energy: 1.772 local terms energy: -110.894682 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -35.629 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -125.168511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.168511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.168511 (E_RNA) where: Base-Base interactions energy: -47.432 where: short stacking energy: -38.140 Base-Backbone interact. energy: -0.155 local terms energy: -77.581834 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -3.076 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: 106 Temperature: 1.350000 Total energy: -119.992210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.992210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.992210 (E_RNA) where: Base-Base interactions energy: -49.514 where: short stacking energy: -37.118 Base-Backbone interact. energy: -0.262 local terms energy: -70.215812 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: 1.955 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: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -490.597981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.597981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.597981 (E_RNA) where: Base-Base interactions energy: -347.762 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.112 local terms energy: -143.363917 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -485.493946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.493946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.493946 (E_RNA) where: Base-Base interactions energy: -344.377 where: short stacking energy: -131.739 Base-Backbone interact. energy: -0.099 local terms energy: -141.018100 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -40.344 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -457.945707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.945707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.945707 (E_RNA) where: Base-Base interactions energy: -319.577 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.338 local terms energy: -138.030804 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -447.956816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.956816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.956816 (E_RNA) where: Base-Base interactions energy: -310.666 where: short stacking energy: -128.727 Base-Backbone interact. energy: -0.016 local terms energy: -137.274666 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -40.560 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -442.487335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.487335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.487335 (E_RNA) where: Base-Base interactions energy: -313.170 where: short stacking energy: -115.011 Base-Backbone interact. energy: -0.016 local terms energy: -129.301243 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -38.358 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -440.907488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.907488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.907488 (E_RNA) where: Base-Base interactions energy: -312.743 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.088 local terms energy: -128.076034 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -38.529 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: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -429.411533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.411533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.411533 (E_RNA) where: Base-Base interactions energy: -308.022 where: short stacking energy: -117.712 Base-Backbone interact. energy: -0.049 local terms energy: -124.595802 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -411.523407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.523407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.523407 (E_RNA) where: Base-Base interactions energy: -283.621 where: short stacking energy: -97.874 Base-Backbone interact. energy: -0.898 local terms energy: -127.004929 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -36.347 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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -119.013127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.013127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.013127 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -30.031 Base-Backbone interact. energy: 0.338 local terms energy: -74.061048 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -9.245 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: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -125.757012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.757012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.757012 (E_RNA) where: Base-Base interactions energy: -53.863 where: short stacking energy: -39.183 Base-Backbone interact. energy: 0.456 local terms energy: -72.834841 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -7.452 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: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -491.529132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.529132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.529132 (E_RNA) where: Base-Base interactions energy: -349.024 where: short stacking energy: -136.841 Base-Backbone interact. energy: -0.107 local terms energy: -142.398273 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -41.648 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: 108 Temperature: 0.950000 Total energy: -465.966298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.966298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.966298 (E_RNA) where: Base-Base interactions energy: -330.997 where: short stacking energy: -131.097 Base-Backbone interact. energy: -0.009 local terms energy: -134.959749 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -452.930502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.930502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.930502 (E_RNA) where: Base-Base interactions energy: -318.332 where: short stacking energy: -119.776 Base-Backbone interact. energy: -0.158 local terms energy: -134.439723 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -38.219 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -444.989584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.989584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.989584 (E_RNA) where: Base-Base interactions energy: -311.341 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.210 local terms energy: -133.614277 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -452.176322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.176322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.176322 (E_RNA) where: Base-Base interactions energy: -327.630 where: short stacking energy: -131.792 Base-Backbone interact. energy: -0.125 local terms energy: -124.421356 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -452.307332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.307332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.307332 (E_RNA) where: Base-Base interactions energy: -322.298 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.000 local terms energy: -130.009197 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -42.781 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: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -427.171372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.171372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.171372 (E_RNA) where: Base-Base interactions energy: -309.951 where: short stacking energy: -111.299 Base-Backbone interact. energy: -0.061 local terms energy: -118.916186 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -385.895192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.895192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.895192 (E_RNA) where: Base-Base interactions energy: -266.338 where: short stacking energy: -104.442 Base-Backbone interact. energy: -0.036 local terms energy: -119.521114 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -30.502 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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -118.571121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.571121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.571121 (E_RNA) where: Base-Base interactions energy: -52.782 where: short stacking energy: -29.760 Base-Backbone interact. energy: -0.556 local terms energy: -65.233248 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -108.859153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.859153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.859153 (E_RNA) where: Base-Base interactions energy: -41.832 where: short stacking energy: -36.130 Base-Backbone interact. energy: 2.670 local terms energy: -69.696221 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -15.509 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: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -480.887204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.887204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.887204 (E_RNA) where: Base-Base interactions energy: -344.703 where: short stacking energy: -131.978 Base-Backbone interact. energy: -0.085 local terms energy: -136.098762 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -465.584027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.584027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.584027 (E_RNA) where: Base-Base interactions energy: -323.934 where: short stacking energy: -128.791 Base-Backbone interact. energy: -0.001 local terms energy: -141.648515 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -461.838061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.838061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.838061 (E_RNA) where: Base-Base interactions energy: -321.471 where: short stacking energy: -128.796 Base-Backbone interact. energy: -0.002 local terms energy: -140.364955 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -463.878379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.878379 (E_RNA) where: Base-Base interactions energy: -333.770 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.085 local terms energy: -130.023781 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -436.718563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.718563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.718563 (E_RNA) where: Base-Base interactions energy: -311.283 where: short stacking energy: -120.681 Base-Backbone interact. energy: -0.246 local terms energy: -125.189265 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -34.433 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: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -445.553598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.553598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.553598 (E_RNA) where: Base-Base interactions energy: -312.584 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.009 local terms energy: -132.960162 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -437.769966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.769966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.769966 (E_RNA) where: Base-Base interactions energy: -316.221 where: short stacking energy: -124.522 Base-Backbone interact. energy: -0.372 local terms energy: -121.177084 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -359.517899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.517899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.517899 (E_RNA) where: Base-Base interactions energy: -257.237 where: short stacking energy: -92.860 Base-Backbone interact. energy: -0.240 local terms energy: -102.041106 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -29.987 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: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -119.538339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.538339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.538339 (E_RNA) where: Base-Base interactions energy: -37.690 where: short stacking energy: -34.881 Base-Backbone interact. energy: -1.139 local terms energy: -80.709222 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -116.366147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.366147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.366147 (E_RNA) where: Base-Base interactions energy: -36.125 where: short stacking energy: -25.431 Base-Backbone interact. energy: -0.683 local terms energy: -79.558544 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -6.145 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: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -475.811132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.811132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.811132 (E_RNA) where: Base-Base interactions energy: -338.507 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.025 local terms energy: -137.278169 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -42.145 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -479.508094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.508094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.508094 (E_RNA) where: Base-Base interactions energy: -339.752 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.105 local terms energy: -139.651441 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -40.781 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -453.743916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.743916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.743916 (E_RNA) where: Base-Base interactions energy: -320.399 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.315 local terms energy: -133.029855 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -455.229734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.229734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.229734 (E_RNA) where: Base-Base interactions energy: -314.126 where: short stacking energy: -124.520 Base-Backbone interact. energy: -1.207 local terms energy: -139.896580 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -453.514093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.514093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.514093 (E_RNA) where: Base-Base interactions energy: -311.973 where: short stacking energy: -118.193 Base-Backbone interact. energy: -0.180 local terms energy: -141.361051 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -41.196 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -431.985039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.985039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.985039 (E_RNA) where: Base-Base interactions energy: -301.916 where: short stacking energy: -116.926 Base-Backbone interact. energy: -0.005 local terms energy: -130.235937 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -435.435528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.435528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.435528 (E_RNA) where: Base-Base interactions energy: -313.319 where: short stacking energy: -127.202 Base-Backbone interact. energy: -0.321 local terms energy: -121.796070 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -39.835 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: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -367.375012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.375012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.375012 (E_RNA) where: Base-Base interactions energy: -260.966 where: short stacking energy: -97.007 Base-Backbone interact. energy: -0.028 local terms energy: -106.381707 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -169.825782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.825782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.825782 (E_RNA) where: Base-Base interactions energy: -86.455 where: short stacking energy: -45.632 Base-Backbone interact. energy: -0.125 local terms energy: -83.245653 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -109.397769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.397769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.397769 (E_RNA) where: Base-Base interactions energy: -36.976 where: short stacking energy: -34.957 Base-Backbone interact. energy: -0.814 local terms energy: -71.608209 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -479.356541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.356541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.356541 (E_RNA) where: Base-Base interactions energy: -335.699 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.000 local terms energy: -143.657358 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -467.602558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.602558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.602558 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -127.625 Base-Backbone interact. energy: 0.071 local terms energy: -127.198018 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -468.017002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.017002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.017002 (E_RNA) where: Base-Base interactions energy: -331.324 where: short stacking energy: -132.681 Base-Backbone interact. energy: -0.005 local terms energy: -136.687597 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -42.318 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: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -453.965484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.965484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.965484 (E_RNA) where: Base-Base interactions energy: -327.502 where: short stacking energy: -123.735 Base-Backbone interact. energy: -0.063 local terms energy: -126.852130 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -444.693605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.693605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.693605 (E_RNA) where: Base-Base interactions energy: -312.287 where: short stacking energy: -125.153 Base-Backbone interact. energy: -0.487 local terms energy: -132.228098 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -441.142443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.142443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.142443 (E_RNA) where: Base-Base interactions energy: -310.232 where: short stacking energy: -118.123 Base-Backbone interact. energy: -0.019 local terms energy: -130.892111 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -440.583785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.583785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.583785 (E_RNA) where: Base-Base interactions energy: -311.143 where: short stacking energy: -125.815 Base-Backbone interact. energy: -0.009 local terms energy: -129.431202 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -38.687 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -414.443006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.443006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.443006 (E_RNA) where: Base-Base interactions energy: -290.393 where: short stacking energy: -101.254 Base-Backbone interact. energy: -0.090 local terms energy: -123.960736 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -153.016000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.016000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.016000 (E_RNA) where: Base-Base interactions energy: -67.666 where: short stacking energy: -33.565 Base-Backbone interact. energy: 0.425 local terms energy: -85.775167 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -112.540232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.540232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.540232 (E_RNA) where: Base-Base interactions energy: -34.774 where: short stacking energy: -31.574 Base-Backbone interact. energy: -1.118 local terms energy: -76.647823 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -477.515189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.515189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.515189 (E_RNA) where: Base-Base interactions energy: -334.507 where: short stacking energy: -140.066 Base-Backbone interact. energy: -0.004 local terms energy: -143.596006 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -471.065574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.065574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.065574 (E_RNA) where: Base-Base interactions energy: -336.303 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.002 local terms energy: -136.478782 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -472.242929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.242929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.242929 (E_RNA) where: Base-Base interactions energy: -336.824 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.011 local terms energy: -135.407205 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -42.867 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -456.634977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.634977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.634977 (E_RNA) where: Base-Base interactions energy: -323.573 where: short stacking energy: -131.781 Base-Backbone interact. energy: -0.003 local terms energy: -133.059537 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -454.535354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.535354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.535354 (E_RNA) where: Base-Base interactions energy: -317.589 where: short stacking energy: -116.338 Base-Backbone interact. energy: -0.276 local terms energy: -137.076504 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -430.862751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.862751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.862751 (E_RNA) where: Base-Base interactions energy: -313.973 where: short stacking energy: -124.713 Base-Backbone interact. energy: -0.198 local terms energy: -116.691651 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -430.702232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.702232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.702232 (E_RNA) where: Base-Base interactions energy: -315.067 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.400 local terms energy: -115.574777 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -404.514719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.514719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.514719 (E_RNA) where: Base-Base interactions energy: -284.102 where: short stacking energy: -108.199 Base-Backbone interact. energy: -0.086 local terms energy: -120.327181 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -33.661 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: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -117.234058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.234058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.234058 (E_RNA) where: Base-Base interactions energy: -40.481 where: short stacking energy: -38.786 Base-Backbone interact. energy: 1.089 local terms energy: -78.296660 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -13.237 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: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -111.471624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.471624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.471624 (E_RNA) where: Base-Base interactions energy: -36.821 where: short stacking energy: -31.281 Base-Backbone interact. energy: 0.171 local terms energy: -75.298878 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: 2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -483.198685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.198685 (E_RNA) where: Base-Base interactions energy: -344.837 where: short stacking energy: -143.771 Base-Backbone interact. energy: -0.001 local terms energy: -138.360996 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -471.813034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.813034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.813034 (E_RNA) where: Base-Base interactions energy: -330.326 where: short stacking energy: -128.029 Base-Backbone interact. energy: -0.158 local terms energy: -141.328537 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -39.121 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: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -469.168400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.168400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.168400 (E_RNA) where: Base-Base interactions energy: -328.613 where: short stacking energy: -132.918 Base-Backbone interact. energy: -0.173 local terms energy: -140.381824 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -461.262450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.262450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.262450 (E_RNA) where: Base-Base interactions energy: -325.135 where: short stacking energy: -130.777 Base-Backbone interact. energy: -0.161 local terms energy: -135.966266 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -445.190415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.190415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.190415 (E_RNA) where: Base-Base interactions energy: -319.067 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.785 local terms energy: -129.311137 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.973 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -450.571757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.571757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.571757 (E_RNA) where: Base-Base interactions energy: -326.504 where: short stacking energy: -122.046 Base-Backbone interact. energy: -0.038 local terms energy: -124.064634 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -426.050309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.050309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.050309 (E_RNA) where: Base-Base interactions energy: -299.163 where: short stacking energy: -109.225 Base-Backbone interact. energy: 0.326 local terms energy: -127.212562 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -37.526 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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -383.354267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.354267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.354267 (E_RNA) where: Base-Base interactions energy: -265.273 where: short stacking energy: -103.068 Base-Backbone interact. energy: -0.029 local terms energy: -120.342400 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -124.022128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.022128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.022128 (E_RNA) where: Base-Base interactions energy: -56.083 where: short stacking energy: -30.267 Base-Backbone interact. energy: 2.105 local terms energy: -70.044754 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: 4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -109.938606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.938606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.938606 (E_RNA) where: Base-Base interactions energy: -29.791 where: short stacking energy: -26.846 Base-Backbone interact. energy: -0.257 local terms energy: -79.890549 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -486.453142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.453142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.453142 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -141.513 Base-Backbone interact. energy: -0.002 local terms energy: -145.340397 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -474.423206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.423206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.423206 (E_RNA) where: Base-Base interactions energy: -330.991 where: short stacking energy: -138.589 Base-Backbone interact. energy: -0.001 local terms energy: -143.431553 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -454.614878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.614878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.614878 (E_RNA) where: Base-Base interactions energy: -321.523 where: short stacking energy: -125.612 Base-Backbone interact. energy: -1.557 local terms energy: -131.535165 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -463.529160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.529160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.529160 (E_RNA) where: Base-Base interactions energy: -323.069 where: short stacking energy: -129.428 Base-Backbone interact. energy: -0.002 local terms energy: -140.458845 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -41.945 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: 114 Temperature: 1.100000 Total energy: -466.399852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.399852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.399852 (E_RNA) where: Base-Base interactions energy: -328.944 where: short stacking energy: -136.825 Base-Backbone interact. energy: -0.043 local terms energy: -137.412586 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -43.692 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: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -436.768888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.768888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.768888 (E_RNA) where: Base-Base interactions energy: -303.668 where: short stacking energy: -115.989 Base-Backbone interact. energy: -0.459 local terms energy: -133.576923 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -391.819905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.819905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.819905 (E_RNA) where: Base-Base interactions energy: -280.071 where: short stacking energy: -117.501 Base-Backbone interact. energy: -0.026 local terms energy: -112.306087 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -437.134628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.134628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.134628 (E_RNA) where: Base-Base interactions energy: -320.608 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.400 local terms energy: -116.772598 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -110.599008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.599008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.599008 (E_RNA) where: Base-Base interactions energy: -28.051 where: short stacking energy: -24.294 Base-Backbone interact. energy: -0.736 local terms energy: -81.811899 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: 4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -109.033313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.033313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.033313 (E_RNA) where: Base-Base interactions energy: -28.024 where: short stacking energy: -26.695 Base-Backbone interact. energy: -0.484 local terms energy: -81.206229 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: 2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -485.518384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.518384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.518384 (E_RNA) where: Base-Base interactions energy: -344.806 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.240 local terms energy: -141.787070 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -474.274974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.274974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.274974 (E_RNA) where: Base-Base interactions energy: -338.719 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.026 local terms energy: -135.530092 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -466.648859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.648859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.648859 (E_RNA) where: Base-Base interactions energy: -331.910 where: short stacking energy: -124.860 Base-Backbone interact. energy: -0.023 local terms energy: -134.715808 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -34.163 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -454.251025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.251025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.251025 (E_RNA) where: Base-Base interactions energy: -322.062 where: short stacking energy: -125.386 Base-Backbone interact. energy: -0.007 local terms energy: -132.714197 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -449.218326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.218326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.218326 (E_RNA) where: Base-Base interactions energy: -320.455 where: short stacking energy: -126.393 Base-Backbone interact. energy: -0.044 local terms energy: -128.719263 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -38.458 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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -436.844350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.844350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.844350 (E_RNA) where: Base-Base interactions energy: -300.130 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.002 local terms energy: -137.448847 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -393.248772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.248772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.248772 (E_RNA) where: Base-Base interactions energy: -270.208 where: short stacking energy: -105.381 Base-Backbone interact. energy: 0.219 local terms energy: -123.259530 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -427.548847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.548847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.548847 (E_RNA) where: Base-Base interactions energy: -315.972 where: short stacking energy: -118.852 Base-Backbone interact. energy: -0.224 local terms energy: -111.667165 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -131.218326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.218326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.218326 (E_RNA) where: Base-Base interactions energy: -42.734 where: short stacking energy: -32.204 Base-Backbone interact. energy: 0.881 local terms energy: -89.365222 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -115.561969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.561969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.561969 (E_RNA) where: Base-Base interactions energy: -46.116 where: short stacking energy: -36.534 Base-Backbone interact. energy: 1.687 local terms energy: -71.133050 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -10.157 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: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -486.695699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.695699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.695699 (E_RNA) where: Base-Base interactions energy: -336.423 where: short stacking energy: -136.945 Base-Backbone interact. energy: -0.004 local terms energy: -150.268003 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -44.025 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: 116 Temperature: 0.950000 Total energy: -476.689079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.689079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.689079 (E_RNA) where: Base-Base interactions energy: -341.772 where: short stacking energy: -134.380 Base-Backbone interact. energy: -0.006 local terms energy: -134.911454 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -470.068515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.068515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.068515 (E_RNA) where: Base-Base interactions energy: -336.691 where: short stacking energy: -122.977 Base-Backbone interact. energy: 0.707 local terms energy: -134.085033 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -454.514244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.514244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.514244 (E_RNA) where: Base-Base interactions energy: -330.912 where: short stacking energy: -124.739 Base-Backbone interact. energy: 5.304 local terms energy: -129.106969 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -443.719830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.719830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.719830 (E_RNA) where: Base-Base interactions energy: -321.174 where: short stacking energy: -124.387 Base-Backbone interact. energy: 0.664 local terms energy: -123.209760 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -435.068201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.068201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.068201 (E_RNA) where: Base-Base interactions energy: -321.160 where: short stacking energy: -120.204 Base-Backbone interact. energy: 2.490 local terms energy: -116.398202 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -442.659188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.659188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.659188 (E_RNA) where: Base-Base interactions energy: -318.151 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.481 local terms energy: -125.956765 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -390.763845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.763845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.763845 (E_RNA) where: Base-Base interactions energy: -276.572 where: short stacking energy: -101.235 Base-Backbone interact. energy: 0.155 local terms energy: -115.035222 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -125.529537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.529537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.529537 (E_RNA) where: Base-Base interactions energy: -60.540 where: short stacking energy: -24.276 Base-Backbone interact. energy: 0.316 local terms energy: -65.305948 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: 2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -117.474837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.474837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.474837 (E_RNA) where: Base-Base interactions energy: -43.133 where: short stacking energy: -34.476 Base-Backbone interact. energy: -0.294 local terms energy: -74.047702 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -486.662261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.662261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.662261 (E_RNA) where: Base-Base interactions energy: -332.184 where: short stacking energy: -140.374 Base-Backbone interact. energy: -0.007 local terms energy: -154.471235 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -472.928759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.928759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.928759 (E_RNA) where: Base-Base interactions energy: -337.328 where: short stacking energy: -134.495 Base-Backbone interact. energy: -0.163 local terms energy: -135.437560 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -37.809 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -472.662072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.662072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.662072 (E_RNA) where: Base-Base interactions energy: -335.882 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.003 local terms energy: -136.777322 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -457.905269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.905269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.905269 (E_RNA) where: Base-Base interactions energy: -320.966 where: short stacking energy: -131.075 Base-Backbone interact. energy: -0.245 local terms energy: -136.694160 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -437.648996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.648996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.648996 (E_RNA) where: Base-Base interactions energy: -312.726 where: short stacking energy: -119.076 Base-Backbone interact. energy: -0.269 local terms energy: -124.653922 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -34.304 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: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -435.395840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.395840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.395840 (E_RNA) where: Base-Base interactions energy: -311.416 where: short stacking energy: -122.807 Base-Backbone interact. energy: -0.150 local terms energy: -123.829583 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -36.670 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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -426.860858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.860858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.860858 (E_RNA) where: Base-Base interactions energy: -300.647 where: short stacking energy: -120.081 Base-Backbone interact. energy: -1.040 local terms energy: -125.174037 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -386.254391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.254391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.254391 (E_RNA) where: Base-Base interactions energy: -277.205 where: short stacking energy: -102.512 Base-Backbone interact. energy: -0.639 local terms energy: -108.410215 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -28.985 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: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -120.641168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.641168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.641168 (E_RNA) where: Base-Base interactions energy: -45.656 where: short stacking energy: -34.377 Base-Backbone interact. energy: 1.471 local terms energy: -76.455680 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -13.272 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: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -105.520043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.520043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.520043 (E_RNA) where: Base-Base interactions energy: -38.603 where: short stacking energy: -21.865 Base-Backbone interact. energy: -0.360 local terms energy: -66.557443 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: 7.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -485.594676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.594676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.594676 (E_RNA) where: Base-Base interactions energy: -334.578 where: short stacking energy: -135.683 Base-Backbone interact. energy: -0.925 local terms energy: -150.091126 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -41.923 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -484.772141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.772141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.772141 (E_RNA) where: Base-Base interactions energy: -342.425 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.283 local terms energy: -142.064092 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -43.044 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -478.362604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.362604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.362604 (E_RNA) where: Base-Base interactions energy: -348.365 where: short stacking energy: -138.448 Base-Backbone interact. energy: 0.484 local terms energy: -130.481598 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -39.517 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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -474.199549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.199549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.199549 (E_RNA) where: Base-Base interactions energy: -332.583 where: short stacking energy: -138.479 Base-Backbone interact. energy: -0.007 local terms energy: -142.460017 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -448.440471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.440471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.440471 (E_RNA) where: Base-Base interactions energy: -325.106 where: short stacking energy: -129.307 Base-Backbone interact. energy: 0.139 local terms energy: -125.406438 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -446.547367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.547367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.547367 (E_RNA) where: Base-Base interactions energy: -327.929 where: short stacking energy: -128.846 Base-Backbone interact. energy: -0.110 local terms energy: -118.509016 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -385.209126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.209126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.209126 (E_RNA) where: Base-Base interactions energy: -283.136 where: short stacking energy: -113.002 Base-Backbone interact. energy: -0.236 local terms energy: -102.073228 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -417.064332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.064332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.064332 (E_RNA) where: Base-Base interactions energy: -301.675 where: short stacking energy: -122.909 Base-Backbone interact. energy: -0.010 local terms energy: -115.378459 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -124.849618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.849618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.849618 (E_RNA) where: Base-Base interactions energy: -53.281 where: short stacking energy: -42.275 Base-Backbone interact. energy: 1.335 local terms energy: -73.949592 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -4.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -111.500335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.500335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.500335 (E_RNA) where: Base-Base interactions energy: -35.336 where: short stacking energy: -25.316 Base-Backbone interact. energy: -0.509 local terms energy: -76.487166 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: 4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -484.459011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.459011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.459011 (E_RNA) where: Base-Base interactions energy: -345.874 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.000 local terms energy: -138.584446 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -45.495 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: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -480.129933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.129933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.129933 (E_RNA) where: Base-Base interactions energy: -346.293 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.135 local terms energy: -133.701501 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -38.487 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -474.449542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.449542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.449542 (E_RNA) where: Base-Base interactions energy: -341.954 where: short stacking energy: -130.586 Base-Backbone interact. energy: -0.101 local terms energy: -132.393850 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -446.520698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.520698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.520698 (E_RNA) where: Base-Base interactions energy: -321.024 where: short stacking energy: -129.355 Base-Backbone interact. energy: -0.725 local terms energy: -124.771852 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -457.749965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.749965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.749965 (E_RNA) where: Base-Base interactions energy: -316.877 where: short stacking energy: -120.003 Base-Backbone interact. energy: -0.054 local terms energy: -140.819157 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -441.360702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.360702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.360702 (E_RNA) where: Base-Base interactions energy: -324.175 where: short stacking energy: -122.864 Base-Backbone interact. energy: -0.109 local terms energy: -117.566103 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -391.057551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.057551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.057551 (E_RNA) where: Base-Base interactions energy: -277.480 where: short stacking energy: -116.456 Base-Backbone interact. energy: -0.085 local terms energy: -113.492470 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -429.091435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.091435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.091435 (E_RNA) where: Base-Base interactions energy: -298.500 where: short stacking energy: -115.958 Base-Backbone interact. energy: -0.021 local terms energy: -130.569968 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -36.772 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -135.784082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.784082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.784082 (E_RNA) where: Base-Base interactions energy: -70.643 where: short stacking energy: -25.460 Base-Backbone interact. energy: -0.547 local terms energy: -64.594697 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: 3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -108.523636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.523636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.523636 (E_RNA) where: Base-Base interactions energy: -44.372 where: short stacking energy: -39.700 Base-Backbone interact. energy: -0.408 local terms energy: -64.778163 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: 1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -476.518899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.518899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.518899 (E_RNA) where: Base-Base interactions energy: -347.068 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.128 local terms energy: -129.322978 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -39.720 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: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -501.799186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.799186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.799186 (E_RNA) where: Base-Base interactions energy: -343.275 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.000 local terms energy: -158.523602 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -476.230198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.230198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.230198 (E_RNA) where: Base-Base interactions energy: -332.383 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.134 local terms energy: -143.713578 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -450.065024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.065024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.065024 (E_RNA) where: Base-Base interactions energy: -317.996 where: short stacking energy: -123.165 Base-Backbone interact. energy: -0.228 local terms energy: -131.840821 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -444.673974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.673974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.673974 (E_RNA) where: Base-Base interactions energy: -319.395 where: short stacking energy: -126.641 Base-Backbone interact. energy: -0.240 local terms energy: -125.039774 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -39.265 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -442.443982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.443982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.443982 (E_RNA) where: Base-Base interactions energy: -317.780 where: short stacking energy: -121.709 Base-Backbone interact. energy: -0.001 local terms energy: -124.680814 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -421.284135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.284135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.284135 (E_RNA) where: Base-Base interactions energy: -291.549 where: short stacking energy: -113.747 Base-Backbone interact. energy: 0.591 local terms energy: -130.326094 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -33.234 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -393.431311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.431311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.431311 (E_RNA) where: Base-Base interactions energy: -279.560 where: short stacking energy: -118.867 Base-Backbone interact. energy: -0.074 local terms energy: -114.809309 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -123.707508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.707508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.707508 (E_RNA) where: Base-Base interactions energy: -59.356 where: short stacking energy: -41.854 Base-Backbone interact. energy: -0.452 local terms energy: -63.899479 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -4.437 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: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -109.264887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.264887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.264887 (E_RNA) where: Base-Base interactions energy: -42.842 where: short stacking energy: -26.145 Base-Backbone interact. energy: -1.560 local terms energy: -64.862610 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: 0.771 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -472.052982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.052982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.052982 (E_RNA) where: Base-Base interactions energy: -334.084 where: short stacking energy: -138.698 Base-Backbone interact. energy: -0.116 local terms energy: -138.723029 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -477.737549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.737549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.737549 (E_RNA) where: Base-Base interactions energy: -332.568 where: short stacking energy: -132.169 Base-Backbone interact. energy: -0.001 local terms energy: -145.168648 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -42.325 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: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -465.122497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.122497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.122497 (E_RNA) where: Base-Base interactions energy: -331.466 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.006 local terms energy: -133.650389 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -40.609 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -448.335684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.335684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.335684 (E_RNA) where: Base-Base interactions energy: -315.540 where: short stacking energy: -127.534 Base-Backbone interact. energy: -0.006 local terms energy: -133.192588 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -442.963453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.963453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.963453 (E_RNA) where: Base-Base interactions energy: -316.972 where: short stacking energy: -125.619 Base-Backbone interact. energy: -0.858 local terms energy: -125.133501 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -444.732348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.732348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.732348 (E_RNA) where: Base-Base interactions energy: -316.451 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.048 local terms energy: -128.234008 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -436.380190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.380190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.380190 (E_RNA) where: Base-Base interactions energy: -323.470 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.001 local terms energy: -112.909105 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -35.911 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: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -384.591373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.591373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.591373 (E_RNA) where: Base-Base interactions energy: -272.695 where: short stacking energy: -110.203 Base-Backbone interact. energy: -0.072 local terms energy: -111.823994 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -134.308248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.308248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.308248 (E_RNA) where: Base-Base interactions energy: -55.829 where: short stacking energy: -35.426 Base-Backbone interact. energy: 0.443 local terms energy: -79.989994 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -9.575 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: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -125.587587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.587587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.587587 (E_RNA) where: Base-Base interactions energy: -46.136 where: short stacking energy: -35.117 Base-Backbone interact. energy: 1.093 local terms energy: -80.544328 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -13.180 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: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -481.884287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.884287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.884287 (E_RNA) where: Base-Base interactions energy: -344.247 where: short stacking energy: -131.755 Base-Backbone interact. energy: -1.736 local terms energy: -136.072445 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -473.888804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.888804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.888804 (E_RNA) where: Base-Base interactions energy: -334.216 where: short stacking energy: -136.493 Base-Backbone interact. energy: -0.002 local terms energy: -139.788275 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -462.212351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.212351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.212351 (E_RNA) where: Base-Base interactions energy: -328.808 where: short stacking energy: -130.957 Base-Backbone interact. energy: -0.418 local terms energy: -134.236990 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -453.899596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.899596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.899596 (E_RNA) where: Base-Base interactions energy: -329.085 where: short stacking energy: -122.683 Base-Backbone interact. energy: 0.445 local terms energy: -125.260131 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -438.358584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.358584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.358584 (E_RNA) where: Base-Base interactions energy: -306.030 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.005 local terms energy: -132.323725 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -437.217935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.217935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.217935 (E_RNA) where: Base-Base interactions energy: -318.861 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.014 local terms energy: -119.008358 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -396.291750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.291750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.291750 (E_RNA) where: Base-Base interactions energy: -278.610 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.036 local terms energy: -117.645605 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -428.037315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.037315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.037315 (E_RNA) where: Base-Base interactions energy: -309.969 where: short stacking energy: -121.942 Base-Backbone interact. energy: -0.509 local terms energy: -117.559024 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -36.871 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -123.757057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.757057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.757057 (E_RNA) where: Base-Base interactions energy: -61.808 where: short stacking energy: -29.822 Base-Backbone interact. energy: -0.534 local terms energy: -61.415049 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -15.887 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: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -111.311534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.311534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.311534 (E_RNA) where: Base-Base interactions energy: -46.385 where: short stacking energy: -37.107 Base-Backbone interact. energy: 0.208 local terms energy: -65.134687 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -486.689275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.689275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.689275 (E_RNA) where: Base-Base interactions energy: -347.513 where: short stacking energy: -140.266 Base-Backbone interact. energy: -0.343 local terms energy: -138.833305 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -471.421052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.421052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.421052 (E_RNA) where: Base-Base interactions energy: -326.844 where: short stacking energy: -138.706 Base-Backbone interact. energy: -0.000 local terms energy: -144.578555 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -469.914445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.914445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.914445 (E_RNA) where: Base-Base interactions energy: -331.906 where: short stacking energy: -135.168 Base-Backbone interact. energy: -0.000 local terms energy: -138.008229 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -41.280 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -448.000253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.000253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.000253 (E_RNA) where: Base-Base interactions energy: -314.652 where: short stacking energy: -128.240 Base-Backbone interact. energy: -0.075 local terms energy: -133.272653 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -40.626 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -450.266532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.266532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.266532 (E_RNA) where: Base-Base interactions energy: -313.977 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.002 local terms energy: -136.287288 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -41.832 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -395.379302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.379302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.379302 (E_RNA) where: Base-Base interactions energy: -279.027 where: short stacking energy: -109.694 Base-Backbone interact. energy: -0.189 local terms energy: -116.163303 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -426.255469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.255469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.255469 (E_RNA) where: Base-Base interactions energy: -292.373 where: short stacking energy: -118.914 Base-Backbone interact. energy: -0.119 local terms energy: -133.763166 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -39.682 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -418.461997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.461997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.461997 (E_RNA) where: Base-Base interactions energy: -299.899 where: short stacking energy: -115.747 Base-Backbone interact. energy: -0.297 local terms energy: -118.265925 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -127.096000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.096000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.096000 (E_RNA) where: Base-Base interactions energy: -53.917 where: short stacking energy: -43.134 Base-Backbone interact. energy: -0.333 local terms energy: -73.523947 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -11.944 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: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -134.829104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.829104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.829104 (E_RNA) where: Base-Base interactions energy: -58.336 where: short stacking energy: -31.579 Base-Backbone interact. energy: -1.422 local terms energy: -75.071062 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -9.449 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: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -484.175902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.175902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.175902 (E_RNA) where: Base-Base interactions energy: -342.100 where: short stacking energy: -139.822 Base-Backbone interact. energy: -0.120 local terms energy: -141.956729 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -480.456532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.456532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.456532 (E_RNA) where: Base-Base interactions energy: -326.281 where: short stacking energy: -136.760 Base-Backbone interact. energy: -0.000 local terms energy: -154.706855 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -459.519299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.519299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.519299 (E_RNA) where: Base-Base interactions energy: -320.174 where: short stacking energy: -125.294 Base-Backbone interact. energy: -0.045 local terms energy: -139.300566 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -38.585 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -456.477771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.477771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.477771 (E_RNA) where: Base-Base interactions energy: -334.914 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.012 local terms energy: -121.552440 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -38.411 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: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -460.291621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.291621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.291621 (E_RNA) where: Base-Base interactions energy: -325.115 where: short stacking energy: -128.392 Base-Backbone interact. energy: -0.003 local terms energy: -135.174032 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -39.975 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: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -402.537775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.537775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.537775 (E_RNA) where: Base-Base interactions energy: -275.846 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.021 local terms energy: -126.671220 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -422.372894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.372894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.372894 (E_RNA) where: Base-Base interactions energy: -303.487 where: short stacking energy: -112.664 Base-Backbone interact. energy: -0.050 local terms energy: -118.835663 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -400.297432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.297432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.297432 (E_RNA) where: Base-Base interactions energy: -271.373 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.087 local terms energy: -128.837312 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -115.266397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.266397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.266397 (E_RNA) where: Base-Base interactions energy: -32.277 where: short stacking energy: -30.477 Base-Backbone interact. energy: 0.306 local terms energy: -83.616153 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -107.476400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.476400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.476400 (E_RNA) where: Base-Base interactions energy: -33.407 where: short stacking energy: -24.206 Base-Backbone interact. energy: -0.716 local terms energy: -73.353775 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: 7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -483.403898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.403898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.403898 (E_RNA) where: Base-Base interactions energy: -351.342 where: short stacking energy: -133.206 Base-Backbone interact. energy: -0.012 local terms energy: -132.050364 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -468.814810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.814810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.814810 (E_RNA) where: Base-Base interactions energy: -333.680 where: short stacking energy: -132.745 Base-Backbone interact. energy: 1.532 local terms energy: -136.666863 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -41.342 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: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -464.520280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.520280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.520280 (E_RNA) where: Base-Base interactions energy: -328.917 where: short stacking energy: -128.357 Base-Backbone interact. energy: 0.137 local terms energy: -136.154609 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -472.822038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.822038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.822038 (E_RNA) where: Base-Base interactions energy: -335.293 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.001 local terms energy: -137.527649 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -37.797 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: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -445.435962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.435962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.435962 (E_RNA) where: Base-Base interactions energy: -306.223 where: short stacking energy: -121.187 Base-Backbone interact. energy: -0.009 local terms energy: -139.204461 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -417.075390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.075390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.075390 (E_RNA) where: Base-Base interactions energy: -297.874 where: short stacking energy: -116.543 Base-Backbone interact. energy: -0.432 local terms energy: -118.769538 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -386.681347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.681347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.681347 (E_RNA) where: Base-Base interactions energy: -270.447 where: short stacking energy: -111.495 Base-Backbone interact. energy: 4.349 local terms energy: -122.482482 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -390.958409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.958409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.958409 (E_RNA) where: Base-Base interactions energy: -272.199 where: short stacking energy: -106.259 Base-Backbone interact. energy: -0.176 local terms energy: -118.583382 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -122.145454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.145454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.145454 (E_RNA) where: Base-Base interactions energy: -44.432 where: short stacking energy: -43.438 Base-Backbone interact. energy: -0.327 local terms energy: -77.386339 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -121.397103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.397103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.397103 (E_RNA) where: Base-Base interactions energy: -44.854 where: short stacking energy: -35.261 Base-Backbone interact. energy: -2.700 local terms energy: -73.843405 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: 0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -483.914882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.914882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.914882 (E_RNA) where: Base-Base interactions energy: -339.719 where: short stacking energy: -130.615 Base-Backbone interact. energy: -0.031 local terms energy: -144.165002 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -39.317 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -468.285814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.285814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.285814 (E_RNA) where: Base-Base interactions energy: -326.351 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.003 local terms energy: -141.932212 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -40.006 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -470.081900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.081900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.081900 (E_RNA) where: Base-Base interactions energy: -327.763 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.211 local terms energy: -143.397414 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -451.895393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.895393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.895393 (E_RNA) where: Base-Base interactions energy: -321.961 where: short stacking energy: -125.328 Base-Backbone interact. energy: -0.104 local terms energy: -129.830737 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -441.941456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.941456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.941456 (E_RNA) where: Base-Base interactions energy: -318.727 where: short stacking energy: -124.518 Base-Backbone interact. energy: -0.001 local terms energy: -123.213530 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -39.224 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: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -456.672113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.672113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.672113 (E_RNA) where: Base-Base interactions energy: -329.822 where: short stacking energy: -126.696 Base-Backbone interact. energy: -0.319 local terms energy: -127.186523 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -399.339345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.339345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.339345 (E_RNA) where: Base-Base interactions energy: -284.059 where: short stacking energy: -117.233 Base-Backbone interact. energy: -0.125 local terms energy: -115.995091 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -434.682912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.682912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.682912 (E_RNA) where: Base-Base interactions energy: -319.547 where: short stacking energy: -129.392 Base-Backbone interact. energy: -0.263 local terms energy: -114.872827 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -38.936 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: 126 Temperature: 1.300000 Total energy: -117.658800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.658800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.658800 (E_RNA) where: Base-Base interactions energy: -39.260 where: short stacking energy: -32.891 Base-Backbone interact. energy: -0.124 local terms energy: -78.274248 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -1.352 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: 126 Temperature: 1.350000 Total energy: -114.573754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.573754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.573754 (E_RNA) where: Base-Base interactions energy: -31.129 where: short stacking energy: -27.338 Base-Backbone interact. energy: 0.284 local terms energy: -83.729248 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -479.332721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.332721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.332721 (E_RNA) where: Base-Base interactions energy: -338.773 where: short stacking energy: -138.512 Base-Backbone interact. energy: -0.002 local terms energy: -140.557438 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -480.938517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.938517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.938517 (E_RNA) where: Base-Base interactions energy: -333.588 where: short stacking energy: -138.157 Base-Backbone interact. energy: -0.001 local terms energy: -149.415475 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -463.178385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.178385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.178385 (E_RNA) where: Base-Base interactions energy: -320.322 where: short stacking energy: -136.755 Base-Backbone interact. energy: -0.291 local terms energy: -143.280750 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -455.140717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.140717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.140717 (E_RNA) where: Base-Base interactions energy: -321.170 where: short stacking energy: -129.632 Base-Backbone interact. energy: -0.054 local terms energy: -133.916467 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -452.343617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.343617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.343617 (E_RNA) where: Base-Base interactions energy: -322.370 where: short stacking energy: -126.679 Base-Backbone interact. energy: -0.004 local terms energy: -129.970129 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -448.695217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.695217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.695217 (E_RNA) where: Base-Base interactions energy: -326.148 where: short stacking energy: -123.545 Base-Backbone interact. energy: 0.872 local terms energy: -123.705930 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -396.816116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.816116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.816116 (E_RNA) where: Base-Base interactions energy: -280.954 where: short stacking energy: -97.686 Base-Backbone interact. energy: -0.228 local terms energy: -115.788763 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -439.375521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.375521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.375521 (E_RNA) where: Base-Base interactions energy: -307.887 where: short stacking energy: -121.005 Base-Backbone interact. energy: -0.002 local terms energy: -131.486723 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -36.123 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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -113.361196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.361196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.361196 (E_RNA) where: Base-Base interactions energy: -46.911 where: short stacking energy: -30.347 Base-Backbone interact. energy: -0.605 local terms energy: -65.845918 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -19.057 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: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -107.461378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.461378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.461378 (E_RNA) where: Base-Base interactions energy: -34.216 where: short stacking energy: -30.741 Base-Backbone interact. energy: -0.205 local terms energy: -73.040596 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: 3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -483.642621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.642621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.642621 (E_RNA) where: Base-Base interactions energy: -339.391 where: short stacking energy: -139.495 Base-Backbone interact. energy: -0.002 local terms energy: -144.249887 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -45.112 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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -479.563607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.563607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.563607 (E_RNA) where: Base-Base interactions energy: -337.262 where: short stacking energy: -137.386 Base-Backbone interact. energy: 0.640 local terms energy: -143.136461 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -470.935220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.935220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.935220 (E_RNA) where: Base-Base interactions energy: -331.807 where: short stacking energy: -136.513 Base-Backbone interact. energy: -0.162 local terms energy: -139.379926 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -451.968604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.968604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.968604 (E_RNA) where: Base-Base interactions energy: -333.072 where: short stacking energy: -134.330 Base-Backbone interact. energy: -0.003 local terms energy: -118.892809 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -38.193 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: 128 Temperature: 1.100000 Total energy: -449.861718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.861718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.861718 (E_RNA) where: Base-Base interactions energy: -319.465 where: short stacking energy: -124.352 Base-Backbone interact. energy: -0.137 local terms energy: -130.259583 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -39.108 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: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -454.299709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.299709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.299709 (E_RNA) where: Base-Base interactions energy: -325.664 where: short stacking energy: -133.500 Base-Backbone interact. energy: -0.001 local terms energy: -128.635010 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -452.862430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.862430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.862430 (E_RNA) where: Base-Base interactions energy: -317.523 where: short stacking energy: -126.173 Base-Backbone interact. energy: -0.021 local terms energy: -135.319315 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -41.015 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -383.856148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.856148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.856148 (E_RNA) where: Base-Base interactions energy: -275.415 where: short stacking energy: -107.380 Base-Backbone interact. energy: -0.045 local terms energy: -108.396646 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -31.421 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: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -122.600251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.600251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.600251 (E_RNA) where: Base-Base interactions energy: -62.851 where: short stacking energy: -32.389 Base-Backbone interact. energy: -0.370 local terms energy: -59.379011 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -7.358 flat angles P-C4'-P energy: -14.517 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -99.997060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.997060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.997060 (E_RNA) where: Base-Base interactions energy: -26.907 where: short stacking energy: -25.286 Base-Backbone interact. energy: 0.995 local terms energy: -74.084787 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: 6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -485.397736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.397736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.397736 (E_RNA) where: Base-Base interactions energy: -340.169 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.001 local terms energy: -147.624097 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -469.243911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.243911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.243911 (E_RNA) where: Base-Base interactions energy: -335.859 where: short stacking energy: -136.436 Base-Backbone interact. energy: -0.001 local terms energy: -135.658049 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -465.039960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.039960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.039960 (E_RNA) where: Base-Base interactions energy: -324.501 where: short stacking energy: -128.727 Base-Backbone interact. energy: -0.026 local terms energy: -140.512512 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -39.936 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -449.357305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.357305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.357305 (E_RNA) where: Base-Base interactions energy: -318.360 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.032 local terms energy: -131.364377 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -448.268570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.268570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.268570 (E_RNA) where: Base-Base interactions energy: -319.186 where: short stacking energy: -129.616 Base-Backbone interact. energy: -0.008 local terms energy: -129.075034 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -42.777 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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -436.776147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.776147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.776147 (E_RNA) where: Base-Base interactions energy: -318.772 where: short stacking energy: -112.929 Base-Backbone interact. energy: 0.928 local terms energy: -118.932057 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -421.808783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.808783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.808783 (E_RNA) where: Base-Base interactions energy: -296.488 where: short stacking energy: -112.235 Base-Backbone interact. energy: -0.365 local terms energy: -124.955701 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -374.605077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.605077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.605077 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -110.156 Base-Backbone interact. energy: -0.146 local terms energy: -109.880960 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -30.096 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: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -128.287462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.287462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.287462 (E_RNA) where: Base-Base interactions energy: -45.744 where: short stacking energy: -27.658 Base-Backbone interact. energy: -0.324 local terms energy: -82.219155 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: 0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -105.652674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.652674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.652674 (E_RNA) where: Base-Base interactions energy: -24.735 where: short stacking energy: -17.369 Base-Backbone interact. energy: -0.128 local terms energy: -80.789544 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: 6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -481.784421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.784421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.784421 (E_RNA) where: Base-Base interactions energy: -339.915 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.003 local terms energy: -141.866662 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -41.487 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: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -470.815803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.815803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.815803 (E_RNA) where: Base-Base interactions energy: -335.242 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.041 local terms energy: -136.280575 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -461.159407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.159407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.159407 (E_RNA) where: Base-Base interactions energy: -327.503 where: short stacking energy: -130.638 Base-Backbone interact. energy: -0.003 local terms energy: -133.653532 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -43.798 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: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -456.999621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.999621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.999621 (E_RNA) where: Base-Base interactions energy: -327.844 where: short stacking energy: -130.462 Base-Backbone interact. energy: 0.476 local terms energy: -129.631531 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -442.228838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.228838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.228838 (E_RNA) where: Base-Base interactions energy: -324.586 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.109 local terms energy: -118.305359 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -447.755933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.755933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.755933 (E_RNA) where: Base-Base interactions energy: -311.128 where: short stacking energy: -125.271 Base-Backbone interact. energy: -0.024 local terms energy: -136.603855 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -37.748 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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -394.467716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.467716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.467716 (E_RNA) where: Base-Base interactions energy: -280.964 where: short stacking energy: -105.858 Base-Backbone interact. energy: 0.504 local terms energy: -114.357425 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -428.526482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.526482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.526482 (E_RNA) where: Base-Base interactions energy: -306.831 where: short stacking energy: -118.041 Base-Backbone interact. energy: 0.154 local terms energy: -121.849462 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -121.471228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.471228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.471228 (E_RNA) where: Base-Base interactions energy: -52.621 where: short stacking energy: -36.124 Base-Backbone interact. energy: -1.183 local terms energy: -67.821630 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -9.819 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: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -111.883204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.883204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.883204 (E_RNA) where: Base-Base interactions energy: -27.300 where: short stacking energy: -21.266 Base-Backbone interact. energy: -0.259 local terms energy: -85.097093 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -479.960977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.960977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.960977 (E_RNA) where: Base-Base interactions energy: -329.509 where: short stacking energy: -137.010 Base-Backbone interact. energy: -0.042 local terms energy: -150.410112 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -465.255984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.255984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.255984 (E_RNA) where: Base-Base interactions energy: -330.348 where: short stacking energy: -134.990 Base-Backbone interact. energy: -0.457 local terms energy: -134.450516 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -480.432183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.432183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.432183 (E_RNA) where: Base-Base interactions energy: -335.696 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.003 local terms energy: -144.733587 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -447.474161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.474161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.474161 (E_RNA) where: Base-Base interactions energy: -308.723 where: short stacking energy: -121.410 Base-Backbone interact. energy: -0.011 local terms energy: -138.913666 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -449.214146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.214146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.214146 (E_RNA) where: Base-Base interactions energy: -326.451 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.045 local terms energy: -123.688008 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -396.955789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.955789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.955789 (E_RNA) where: Base-Base interactions energy: -276.633 where: short stacking energy: -98.780 Base-Backbone interact. energy: -0.244 local terms energy: -120.078458 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -430.009879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.009879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.009879 (E_RNA) where: Base-Base interactions energy: -305.634 where: short stacking energy: -119.263 Base-Backbone interact. energy: -0.276 local terms energy: -124.100000 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -32.614 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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -429.382073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.382073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.382073 (E_RNA) where: Base-Base interactions energy: -301.461 where: short stacking energy: -117.163 Base-Backbone interact. energy: -0.006 local terms energy: -127.932079 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -129.493316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.493316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.493316 (E_RNA) where: Base-Base interactions energy: -60.049 where: short stacking energy: -57.693 Base-Backbone interact. energy: 1.294 local terms energy: -71.394473 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -1.713 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -112.183848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.183848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.183848 (E_RNA) where: Base-Base interactions energy: -43.013 where: short stacking energy: -34.210 Base-Backbone interact. energy: -0.801 local terms energy: -68.369765 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: 0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -470.068063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.068063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.068063 (E_RNA) where: Base-Base interactions energy: -329.259 where: short stacking energy: -131.959 Base-Backbone interact. energy: -0.238 local terms energy: -140.924732 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -479.612174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.612174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.612174 (E_RNA) where: Base-Base interactions energy: -337.165 where: short stacking energy: -132.293 Base-Backbone interact. energy: -0.001 local terms energy: -142.446217 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -471.541076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.541076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.541076 (E_RNA) where: Base-Base interactions energy: -326.381 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.111 local terms energy: -145.048944 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -457.707307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.707307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.707307 (E_RNA) where: Base-Base interactions energy: -331.847 where: short stacking energy: -126.087 Base-Backbone interact. energy: -0.145 local terms energy: -125.715955 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -36.248 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: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -451.791733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.791733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.791733 (E_RNA) where: Base-Base interactions energy: -318.297 where: short stacking energy: -119.881 Base-Backbone interact. energy: 0.894 local terms energy: -135.650989 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -394.305200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.305200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.305200 (E_RNA) where: Base-Base interactions energy: -281.767 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.297 local terms energy: -112.620395 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -426.630196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.630196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.630196 (E_RNA) where: Base-Base interactions energy: -305.579 where: short stacking energy: -117.589 Base-Backbone interact. energy: -0.054 local terms energy: -120.996438 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -415.987331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.987331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.987331 (E_RNA) where: Base-Base interactions energy: -301.311 where: short stacking energy: -119.533 Base-Backbone interact. energy: 0.837 local terms energy: -115.514150 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -115.302641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.302641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.302641 (E_RNA) where: Base-Base interactions energy: -48.977 where: short stacking energy: -30.806 Base-Backbone interact. energy: -0.802 local terms energy: -66.411571 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: 7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -117.254393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.254393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.254393 (E_RNA) where: Base-Base interactions energy: -44.317 where: short stacking energy: -41.618 Base-Backbone interact. energy: -0.530 local terms energy: -72.407543 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -2.024 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: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -481.312061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.312061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.312061 (E_RNA) where: Base-Base interactions energy: -335.917 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.001 local terms energy: -145.393930 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -472.975798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.975798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.975798 (E_RNA) where: Base-Base interactions energy: -330.757 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.343 local terms energy: -141.875411 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -471.013781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.013781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.013781 (E_RNA) where: Base-Base interactions energy: -329.595 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.010 local terms energy: -141.408574 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -461.646020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.646020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.646020 (E_RNA) where: Base-Base interactions energy: -320.837 where: short stacking energy: -128.567 Base-Backbone interact. energy: -0.004 local terms energy: -141.180855 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -449.222974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.222974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.222974 (E_RNA) where: Base-Base interactions energy: -317.754 where: short stacking energy: -126.650 Base-Backbone interact. energy: -0.103 local terms energy: -131.366082 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -435.514463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.514463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.514463 (E_RNA) where: Base-Base interactions energy: -312.611 where: short stacking energy: -116.599 Base-Backbone interact. energy: -0.305 local terms energy: -122.599012 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -37.274 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: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -394.541530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.541530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.541530 (E_RNA) where: Base-Base interactions energy: -290.236 where: short stacking energy: -111.918 Base-Backbone interact. energy: -0.225 local terms energy: -104.081081 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -426.858267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.858267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.858267 (E_RNA) where: Base-Base interactions energy: -303.991 where: short stacking energy: -111.040 Base-Backbone interact. energy: -0.430 local terms energy: -122.437274 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -35.397 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: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -127.028150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.028150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.028150 (E_RNA) where: Base-Base interactions energy: -49.318 where: short stacking energy: -36.301 Base-Backbone interact. energy: 0.152 local terms energy: -77.965259 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -110.401514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.401514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.401514 (E_RNA) where: Base-Base interactions energy: -32.230 where: short stacking energy: -19.293 Base-Backbone interact. energy: 4.790 local terms energy: -82.961403 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: 1.222 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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -477.655218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.655218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.655218 (E_RNA) where: Base-Base interactions energy: -334.406 where: short stacking energy: -133.034 Base-Backbone interact. energy: -0.290 local terms energy: -142.959676 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -40.092 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -470.971271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.971271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.971271 (E_RNA) where: Base-Base interactions energy: -334.596 where: short stacking energy: -129.525 Base-Backbone interact. energy: 1.724 local terms energy: -138.099122 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -473.945620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.945620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.945620 (E_RNA) where: Base-Base interactions energy: -329.613 where: short stacking energy: -127.364 Base-Backbone interact. energy: -0.233 local terms energy: -144.099971 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -467.203514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.203514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.203514 (E_RNA) where: Base-Base interactions energy: -326.127 where: short stacking energy: -124.205 Base-Backbone interact. energy: -0.211 local terms energy: -140.865874 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -450.352141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.352141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.352141 (E_RNA) where: Base-Base interactions energy: -310.641 where: short stacking energy: -123.866 Base-Backbone interact. energy: -0.020 local terms energy: -139.691441 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -431.595348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.595348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.595348 (E_RNA) where: Base-Base interactions energy: -310.072 where: short stacking energy: -122.644 Base-Backbone interact. energy: -0.149 local terms energy: -121.928640 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -416.244598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.244598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.244598 (E_RNA) where: Base-Base interactions energy: -302.305 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.031 local terms energy: -113.908759 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -385.322789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.322789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.322789 (E_RNA) where: Base-Base interactions energy: -275.836 where: short stacking energy: -101.460 Base-Backbone interact. energy: -0.313 local terms energy: -109.227135 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -122.301609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.301609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.301609 (E_RNA) where: Base-Base interactions energy: -43.278 where: short stacking energy: -36.374 Base-Backbone interact. energy: -0.280 local terms energy: -80.565547 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: 0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -112.070214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.070214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.070214 (E_RNA) where: Base-Base interactions energy: -44.456 where: short stacking energy: -28.309 Base-Backbone interact. energy: -0.355 local terms energy: -67.259028 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -8.353 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: 1.903 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: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -473.343744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.343744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.343744 (E_RNA) where: Base-Base interactions energy: -329.451 where: short stacking energy: -135.042 Base-Backbone interact. energy: 0.938 local terms energy: -144.831058 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -41.853 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -469.274720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.274720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.274720 (E_RNA) where: Base-Base interactions energy: -333.641 where: short stacking energy: -130.934 Base-Backbone interact. energy: -0.011 local terms energy: -137.659719 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -468.799661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.799661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.799661 (E_RNA) where: Base-Base interactions energy: -344.677 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.328 local terms energy: -123.795116 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -466.309249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.309249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.309249 (E_RNA) where: Base-Base interactions energy: -323.574 where: short stacking energy: -135.418 Base-Backbone interact. energy: -0.001 local terms energy: -143.708909 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -446.584406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.584406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.584406 (E_RNA) where: Base-Base interactions energy: -314.046 where: short stacking energy: -123.658 Base-Backbone interact. energy: -0.015 local terms energy: -132.523597 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -440.874074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.874074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.874074 (E_RNA) where: Base-Base interactions energy: -307.973 where: short stacking energy: -121.796 Base-Backbone interact. energy: -0.080 local terms energy: -132.821240 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -36.751 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: 135 Temperature: 1.200000 Total energy: -403.426722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.426722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.426722 (E_RNA) where: Base-Base interactions energy: -300.903 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.320 local terms energy: -108.142885 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -379.773249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.773249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.773249 (E_RNA) where: Base-Base interactions energy: -266.205 where: short stacking energy: -104.032 Base-Backbone interact. energy: -0.151 local terms energy: -113.416842 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -104.025188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.025188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.025188 (E_RNA) where: Base-Base interactions energy: -38.926 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.222 local terms energy: -64.877449 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: 1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -114.922028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.922028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.922028 (E_RNA) where: Base-Base interactions energy: -39.753 where: short stacking energy: -20.740 Base-Backbone interact. energy: -0.998 local terms energy: -75.454353 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: 0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -485.044121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.044121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.044121 (E_RNA) where: Base-Base interactions energy: -339.777 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.000 local terms energy: -145.488643 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -471.209431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.209431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.209431 (E_RNA) where: Base-Base interactions energy: -330.188 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.418 local terms energy: -140.603561 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -41.687 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: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -471.191497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.191497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.191497 (E_RNA) where: Base-Base interactions energy: -327.557 where: short stacking energy: -132.037 Base-Backbone interact. energy: -0.007 local terms energy: -143.627819 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -39.187 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -463.105042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.105042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.105042 (E_RNA) where: Base-Base interactions energy: -321.116 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.062 local terms energy: -141.927519 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -456.525969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.525969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.525969 (E_RNA) where: Base-Base interactions energy: -322.181 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.037 local terms energy: -134.308159 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -432.993244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.993244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.993244 (E_RNA) where: Base-Base interactions energy: -313.357 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.018 local terms energy: -119.617907 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -36.794 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: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -432.797500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.797500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.797500 (E_RNA) where: Base-Base interactions energy: -307.229 where: short stacking energy: -121.893 Base-Backbone interact. energy: -0.177 local terms energy: -125.391677 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -383.257767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.257767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.257767 (E_RNA) where: Base-Base interactions energy: -265.177 where: short stacking energy: -106.382 Base-Backbone interact. energy: -0.209 local terms energy: -117.871779 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -120.918476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.918476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.918476 (E_RNA) where: Base-Base interactions energy: -43.994 where: short stacking energy: -38.318 Base-Backbone interact. energy: 0.852 local terms energy: -77.776587 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -106.074927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.074927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.074927 (E_RNA) where: Base-Base interactions energy: -35.194 where: short stacking energy: -21.400 Base-Backbone interact. energy: -1.172 local terms energy: -69.709456 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -3.124 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -496.440480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.440480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.440480 (E_RNA) where: Base-Base interactions energy: -346.322 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.211 local terms energy: -149.907392 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -474.886184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.886184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.886184 (E_RNA) where: Base-Base interactions energy: -337.991 where: short stacking energy: -135.122 Base-Backbone interact. energy: -0.018 local terms energy: -136.877834 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -37.903 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -465.312196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.312196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.312196 (E_RNA) where: Base-Base interactions energy: -329.259 where: short stacking energy: -132.605 Base-Backbone interact. energy: -0.399 local terms energy: -135.654190 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -462.212503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.212503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.212503 (E_RNA) where: Base-Base interactions energy: -327.110 where: short stacking energy: -123.198 Base-Backbone interact. energy: -0.641 local terms energy: -134.460638 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -447.714921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.714921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.714921 (E_RNA) where: Base-Base interactions energy: -317.302 where: short stacking energy: -124.012 Base-Backbone interact. energy: -0.172 local terms energy: -131.361633 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -449.669646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.669646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.669646 (E_RNA) where: Base-Base interactions energy: -317.160 where: short stacking energy: -128.431 Base-Backbone interact. energy: -0.003 local terms energy: -134.588425 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -438.069246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.069246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.069246 (E_RNA) where: Base-Base interactions energy: -314.059 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.883 local terms energy: -123.840288 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -363.042449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.042449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.042449 (E_RNA) where: Base-Base interactions energy: -247.565 where: short stacking energy: -97.016 Base-Backbone interact. energy: 0.323 local terms energy: -115.800956 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -30.331 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: 137 Temperature: 1.300000 Total energy: -124.724954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.724954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.724954 (E_RNA) where: Base-Base interactions energy: -38.748 where: short stacking energy: -36.803 Base-Backbone interact. energy: -2.362 local terms energy: -84.583355 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -110.638130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.638130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.638130 (E_RNA) where: Base-Base interactions energy: -37.447 where: short stacking energy: -13.069 Base-Backbone interact. energy: 0.510 local terms energy: -74.710915 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: 7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -485.116629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.116629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.116629 (E_RNA) where: Base-Base interactions energy: -336.538 where: short stacking energy: -140.263 Base-Backbone interact. energy: -0.006 local terms energy: -148.572824 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -45.024 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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -473.997175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.997175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.997175 (E_RNA) where: Base-Base interactions energy: -341.839 where: short stacking energy: -140.386 Base-Backbone interact. energy: -0.575 local terms energy: -131.583586 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -44.650 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -476.552138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.552138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.552138 (E_RNA) where: Base-Base interactions energy: -335.115 where: short stacking energy: -139.162 Base-Backbone interact. energy: -0.072 local terms energy: -141.364848 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -457.782798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.782798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.782798 (E_RNA) where: Base-Base interactions energy: -329.891 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.247 local terms energy: -127.644934 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -37.042 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: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -445.862659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.862659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.862659 (E_RNA) where: Base-Base interactions energy: -319.016 where: short stacking energy: -128.680 Base-Backbone interact. energy: -0.013 local terms energy: -127.099148 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -434.129949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.129949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.129949 (E_RNA) where: Base-Base interactions energy: -312.814 where: short stacking energy: -123.407 Base-Backbone interact. energy: -0.036 local terms energy: -121.279258 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -426.469562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.469562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.469562 (E_RNA) where: Base-Base interactions energy: -309.851 where: short stacking energy: -119.299 Base-Backbone interact. energy: -0.174 local terms energy: -116.444768 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -385.859262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.859262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.859262 (E_RNA) where: Base-Base interactions energy: -268.368 where: short stacking energy: -102.161 Base-Backbone interact. energy: -0.778 local terms energy: -117.602991 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -150.218747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.218747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.218747 (E_RNA) where: Base-Base interactions energy: -78.419 where: short stacking energy: -46.517 Base-Backbone interact. energy: 0.602 local terms energy: -72.401450 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -10.498 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -6.667 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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -104.967875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.967875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.967875 (E_RNA) where: Base-Base interactions energy: -34.273 where: short stacking energy: -35.460 Base-Backbone interact. energy: -1.066 local terms energy: -70.924233 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -9.984 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -482.249379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.249379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.249379 (E_RNA) where: Base-Base interactions energy: -336.903 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.001 local terms energy: -145.345178 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -44.891 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: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -489.906197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.906197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.906197 (E_RNA) where: Base-Base interactions energy: -336.938 where: short stacking energy: -141.233 Base-Backbone interact. energy: -0.033 local terms energy: -152.934935 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -45.276 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: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -458.127510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.127510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.127510 (E_RNA) where: Base-Base interactions energy: -332.981 where: short stacking energy: -128.893 Base-Backbone interact. energy: 0.418 local terms energy: -125.564487 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -459.431374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.431374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.431374 (E_RNA) where: Base-Base interactions energy: -327.663 where: short stacking energy: -133.263 Base-Backbone interact. energy: -0.017 local terms energy: -131.751416 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -37.946 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: 139 Temperature: 1.100000 Total energy: -453.263146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.263146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.263146 (E_RNA) where: Base-Base interactions energy: -321.590 where: short stacking energy: -130.802 Base-Backbone interact. energy: -0.003 local terms energy: -131.670191 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -440.852895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.852895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.852895 (E_RNA) where: Base-Base interactions energy: -312.961 where: short stacking energy: -116.758 Base-Backbone interact. energy: -0.011 local terms energy: -128.194159 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -439.181011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.181011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.181011 (E_RNA) where: Base-Base interactions energy: -315.486 where: short stacking energy: -126.500 Base-Backbone interact. energy: -0.013 local terms energy: -125.305972 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -404.285036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.285036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.285036 (E_RNA) where: Base-Base interactions energy: -293.160 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.211 local terms energy: -110.914018 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -131.901349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.901349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.901349 (E_RNA) where: Base-Base interactions energy: -58.951 where: short stacking energy: -32.833 Base-Backbone interact. energy: -0.471 local terms energy: -72.479413 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -10.931 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: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -124.861138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.861138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.861138 (E_RNA) where: Base-Base interactions energy: -47.856 where: short stacking energy: -32.824 Base-Backbone interact. energy: -1.023 local terms energy: -75.982317 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -10.623 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -478.699670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.699670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.699670 (E_RNA) where: Base-Base interactions energy: -347.251 where: short stacking energy: -134.705 Base-Backbone interact. energy: -0.136 local terms energy: -131.312756 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -471.400172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.400172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.400172 (E_RNA) where: Base-Base interactions energy: -332.034 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.161 local terms energy: -139.205641 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -42.300 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -474.520101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.520101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.520101 (E_RNA) where: Base-Base interactions energy: -329.419 where: short stacking energy: -128.454 Base-Backbone interact. energy: -0.000 local terms energy: -145.100821 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -454.279224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.279224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.279224 (E_RNA) where: Base-Base interactions energy: -327.689 where: short stacking energy: -129.243 Base-Backbone interact. energy: -0.001 local terms energy: -126.589717 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -445.644631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.644631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.644631 (E_RNA) where: Base-Base interactions energy: -310.082 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.010 local terms energy: -135.552486 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -40.160 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: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -435.599849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.599849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.599849 (E_RNA) where: Base-Base interactions energy: -309.585 where: short stacking energy: -107.036 Base-Backbone interact. energy: 0.115 local terms energy: -126.141427 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -418.512027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.512027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.512027 (E_RNA) where: Base-Base interactions energy: -292.763 where: short stacking energy: -108.367 Base-Backbone interact. energy: 3.711 local terms energy: -129.459629 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -37.120 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -385.042027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.042027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.042027 (E_RNA) where: Base-Base interactions energy: -269.826 where: short stacking energy: -101.793 Base-Backbone interact. energy: -0.414 local terms energy: -115.487553 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -111.144659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.144659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.144659 (E_RNA) where: Base-Base interactions energy: -38.838 where: short stacking energy: -35.208 Base-Backbone interact. energy: -0.200 local terms energy: -72.106974 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -121.672080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.672080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.672080 (E_RNA) where: Base-Base interactions energy: -43.404 where: short stacking energy: -37.343 Base-Backbone interact. energy: 0.211 local terms energy: -81.932348 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: 1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -472.086383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.086383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.086383 (E_RNA) where: Base-Base interactions energy: -330.195 where: short stacking energy: -132.930 Base-Backbone interact. energy: -0.100 local terms energy: -141.791847 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -39.548 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -468.323143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.323143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.323143 (E_RNA) where: Base-Base interactions energy: -330.032 where: short stacking energy: -132.725 Base-Backbone interact. energy: -0.046 local terms energy: -138.487711 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -464.075721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.075721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.075721 (E_RNA) where: Base-Base interactions energy: -330.198 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.001 local terms energy: -133.943662 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -446.505264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.505264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.505264 (E_RNA) where: Base-Base interactions energy: -322.884 where: short stacking energy: -123.530 Base-Backbone interact. energy: -0.015 local terms energy: -123.605986 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -446.972226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.972226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.972226 (E_RNA) where: Base-Base interactions energy: -312.879 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.295 local terms energy: -133.798899 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -40.247 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: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -442.553947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.553947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.553947 (E_RNA) where: Base-Base interactions energy: -320.302 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.001 local terms energy: -122.250904 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -392.438677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.438677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.438677 (E_RNA) where: Base-Base interactions energy: -274.402 where: short stacking energy: -106.072 Base-Backbone interact. energy: -0.372 local terms energy: -117.664135 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -30.743 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -384.899969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.899969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.899969 (E_RNA) where: Base-Base interactions energy: -272.481 where: short stacking energy: -101.438 Base-Backbone interact. energy: -0.034 local terms energy: -112.384267 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -128.266818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.266818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.266818 (E_RNA) where: Base-Base interactions energy: -44.043 where: short stacking energy: -37.920 Base-Backbone interact. energy: -2.605 local terms energy: -81.618331 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -12.631 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -116.813434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.813434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.813434 (E_RNA) where: Base-Base interactions energy: -43.496 where: short stacking energy: -31.887 Base-Backbone interact. energy: -1.272 local terms energy: -72.046241 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -7.981 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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -490.051087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.051087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.051087 (E_RNA) where: Base-Base interactions energy: -343.488 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.002 local terms energy: -147.163514 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -476.984586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.984586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.984586 (E_RNA) where: Base-Base interactions energy: -341.703 where: short stacking energy: -131.263 Base-Backbone interact. energy: -0.142 local terms energy: -135.138857 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -463.712723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.712723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.712723 (E_RNA) where: Base-Base interactions energy: -329.192 where: short stacking energy: -131.492 Base-Backbone interact. energy: -0.281 local terms energy: -134.856293 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -461.397402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.397402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.397402 (E_RNA) where: Base-Base interactions energy: -333.510 where: short stacking energy: -129.048 Base-Backbone interact. energy: 0.014 local terms energy: -127.901355 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -41.067 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -452.204906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.204906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.204906 (E_RNA) where: Base-Base interactions energy: -319.355 where: short stacking energy: -125.391 Base-Backbone interact. energy: -0.191 local terms energy: -132.659119 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -37.904 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: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -442.047361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.047361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.047361 (E_RNA) where: Base-Base interactions energy: -314.456 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.005 local terms energy: -127.585689 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -400.533522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.533522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.533522 (E_RNA) where: Base-Base interactions energy: -273.127 where: short stacking energy: -106.027 Base-Backbone interact. energy: -0.061 local terms energy: -127.345533 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -384.385503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.385503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.385503 (E_RNA) where: Base-Base interactions energy: -268.024 where: short stacking energy: -104.401 Base-Backbone interact. energy: -0.114 local terms energy: -116.556193 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -121.389421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.389421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.389421 (E_RNA) where: Base-Base interactions energy: -57.350 where: short stacking energy: -37.833 Base-Backbone interact. energy: 0.201 local terms energy: -64.240468 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -117.114593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.114593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.114593 (E_RNA) where: Base-Base interactions energy: -49.536 where: short stacking energy: -23.838 Base-Backbone interact. energy: -1.315 local terms energy: -66.263447 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: 10.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -481.201864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.201864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.201864 (E_RNA) where: Base-Base interactions energy: -338.034 where: short stacking energy: -141.347 Base-Backbone interact. energy: -0.001 local terms energy: -145.511355 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -464.611803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.611803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.611803 (E_RNA) where: Base-Base interactions energy: -326.540 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.002 local terms energy: -138.391822 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -476.336420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.336420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.336420 (E_RNA) where: Base-Base interactions energy: -343.213 where: short stacking energy: -134.842 Base-Backbone interact. energy: -0.618 local terms energy: -132.504764 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -41.827 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: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -462.194068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.194068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.194068 (E_RNA) where: Base-Base interactions energy: -324.304 where: short stacking energy: -132.182 Base-Backbone interact. energy: -0.002 local terms energy: -137.888131 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -453.167131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.167131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.167131 (E_RNA) where: Base-Base interactions energy: -312.770 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.106 local terms energy: -140.291662 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -40.455 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: 143 Temperature: 1.150000 Total energy: -439.986846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.986846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.986846 (E_RNA) where: Base-Base interactions energy: -310.193 where: short stacking energy: -116.350 Base-Backbone interact. energy: -0.046 local terms energy: -129.747772 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -33.938 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: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -411.367467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.367467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.367467 (E_RNA) where: Base-Base interactions energy: -303.517 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.133 local terms energy: -108.826750 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -395.760007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.760007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.760007 (E_RNA) where: Base-Base interactions energy: -279.744 where: short stacking energy: -112.304 Base-Backbone interact. energy: 1.916 local terms energy: -117.932393 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -35.557 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: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -112.704144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.704144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.704144 (E_RNA) where: Base-Base interactions energy: -37.836 where: short stacking energy: -26.520 Base-Backbone interact. energy: -0.593 local terms energy: -74.275174 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: 0.459 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: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -108.693430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.693430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.693430 (E_RNA) where: Base-Base interactions energy: -38.120 where: short stacking energy: -21.269 Base-Backbone interact. energy: -0.503 local terms energy: -70.070503 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: 3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -474.382278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.382278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.382278 (E_RNA) where: Base-Base interactions energy: -338.445 where: short stacking energy: -139.388 Base-Backbone interact. energy: -0.128 local terms energy: -135.939330 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -478.316613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.316613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.316613 (E_RNA) where: Base-Base interactions energy: -334.949 where: short stacking energy: -138.214 Base-Backbone interact. energy: -0.239 local terms energy: -144.490992 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -466.089470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.089470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.089470 (E_RNA) where: Base-Base interactions energy: -326.315 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.001 local terms energy: -139.773590 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -462.094018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.094018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.094018 (E_RNA) where: Base-Base interactions energy: -325.528 where: short stacking energy: -127.192 Base-Backbone interact. energy: -0.000 local terms energy: -136.566182 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -40.863 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: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -456.042089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.042089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.042089 (E_RNA) where: Base-Base interactions energy: -318.479 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.008 local terms energy: -137.554985 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -448.913013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.913013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.913013 (E_RNA) where: Base-Base interactions energy: -316.889 where: short stacking energy: -127.482 Base-Backbone interact. energy: -0.187 local terms energy: -131.836834 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -390.932518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.932518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.932518 (E_RNA) where: Base-Base interactions energy: -267.587 where: short stacking energy: -107.358 Base-Backbone interact. energy: -0.614 local terms energy: -122.940007 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -392.826841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.826841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.826841 (E_RNA) where: Base-Base interactions energy: -277.156 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.092 local terms energy: -115.579153 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -127.676712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.676712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.676712 (E_RNA) where: Base-Base interactions energy: -69.820 where: short stacking energy: -29.616 Base-Backbone interact. energy: 1.550 local terms energy: -60.111778 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: 6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -103.745204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.745204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.745204 (E_RNA) where: Base-Base interactions energy: -37.183 where: short stacking energy: -23.206 Base-Backbone interact. energy: 2.312 local terms energy: -68.874995 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -4.331 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: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -481.510177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.510177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.510177 (E_RNA) where: Base-Base interactions energy: -342.595 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.282 local terms energy: -138.633369 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -42.378 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -481.362091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.362091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.362091 (E_RNA) where: Base-Base interactions energy: -343.114 where: short stacking energy: -138.418 Base-Backbone interact. energy: -0.070 local terms energy: -138.178081 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -41.579 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -458.532694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.532694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.532694 (E_RNA) where: Base-Base interactions energy: -322.397 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.008 local terms energy: -138.096296 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -442.751621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.751621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.751621 (E_RNA) where: Base-Base interactions energy: -322.222 where: short stacking energy: -128.118 Base-Backbone interact. energy: -0.004 local terms energy: -120.525186 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -451.003125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.003125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.003125 (E_RNA) where: Base-Base interactions energy: -318.633 where: short stacking energy: -133.541 Base-Backbone interact. energy: 0.841 local terms energy: -133.211104 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -445.424424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.424424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.424424 (E_RNA) where: Base-Base interactions energy: -314.137 where: short stacking energy: -122.983 Base-Backbone interact. energy: -0.015 local terms energy: -131.272747 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -37.930 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -394.159584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.159584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.159584 (E_RNA) where: Base-Base interactions energy: -269.237 where: short stacking energy: -106.490 Base-Backbone interact. energy: 0.636 local terms energy: -125.558366 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -30.438 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: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -396.023255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.023255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.023255 (E_RNA) where: Base-Base interactions energy: -276.901 where: short stacking energy: -114.193 Base-Backbone interact. energy: -0.305 local terms energy: -118.816895 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -31.663 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: 145 Temperature: 1.300000 Total energy: -124.211541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.211541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.211541 (E_RNA) where: Base-Base interactions energy: -42.601 where: short stacking energy: -34.178 Base-Backbone interact. energy: -1.135 local terms energy: -80.604018 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: 1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -120.494546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.494546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.494546 (E_RNA) where: Base-Base interactions energy: -52.311 where: short stacking energy: -30.518 Base-Backbone interact. energy: -0.774 local terms energy: -67.709009 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: 3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -483.026216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.026216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.026216 (E_RNA) where: Base-Base interactions energy: -338.041 where: short stacking energy: -137.362 Base-Backbone interact. energy: -0.042 local terms energy: -144.943454 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -473.275548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.275548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.275548 (E_RNA) where: Base-Base interactions energy: -329.735 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.004 local terms energy: -143.782857 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -450.075626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.075626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.075626 (E_RNA) where: Base-Base interactions energy: -319.608 where: short stacking energy: -123.585 Base-Backbone interact. energy: -0.001 local terms energy: -130.465945 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -38.747 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: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -461.083387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.083387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.083387 (E_RNA) where: Base-Base interactions energy: -327.556 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.010 local terms energy: -133.563284 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -466.172198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.172198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.172198 (E_RNA) where: Base-Base interactions energy: -330.541 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.001 local terms energy: -135.630570 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -41.773 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -446.405587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.405587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.405587 (E_RNA) where: Base-Base interactions energy: -314.918 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.039 local terms energy: -131.448697 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -390.639467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.639467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.639467 (E_RNA) where: Base-Base interactions energy: -278.332 where: short stacking energy: -107.615 Base-Backbone interact. energy: -1.436 local terms energy: -111.042017 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -385.715143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.715143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.715143 (E_RNA) where: Base-Base interactions energy: -278.505 where: short stacking energy: -111.887 Base-Backbone interact. energy: -0.027 local terms energy: -107.183737 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -32.611 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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -109.716609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.716609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.716609 (E_RNA) where: Base-Base interactions energy: -34.179 where: short stacking energy: -23.749 Base-Backbone interact. energy: 0.215 local terms energy: -75.753156 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -12.247 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: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -113.470462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.470462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.470462 (E_RNA) where: Base-Base interactions energy: -44.403 where: short stacking energy: -35.258 Base-Backbone interact. energy: -0.386 local terms energy: -69.056551 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -10.351 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: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -489.633277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.633277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.633277 (E_RNA) where: Base-Base interactions energy: -340.141 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.057 local terms energy: -149.435343 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -41.958 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -465.472537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.472537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.472537 (E_RNA) where: Base-Base interactions energy: -328.800 where: short stacking energy: -132.837 Base-Backbone interact. energy: -0.681 local terms energy: -135.991398 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -468.946982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.946982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.946982 (E_RNA) where: Base-Base interactions energy: -325.393 where: short stacking energy: -133.557 Base-Backbone interact. energy: -0.044 local terms energy: -143.510406 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -42.857 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: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -461.327932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.327932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.327932 (E_RNA) where: Base-Base interactions energy: -330.194 where: short stacking energy: -132.726 Base-Backbone interact. energy: -0.215 local terms energy: -131.092669 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -456.827477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.827477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.827477 (E_RNA) where: Base-Base interactions energy: -314.278 where: short stacking energy: -127.216 Base-Backbone interact. energy: -0.001 local terms energy: -142.835512 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -445.035139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.035139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.035139 (E_RNA) where: Base-Base interactions energy: -317.269 where: short stacking energy: -119.508 Base-Backbone interact. energy: -0.378 local terms energy: -127.388447 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -37.208 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -396.223921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.223921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.223921 (E_RNA) where: Base-Base interactions energy: -276.335 where: short stacking energy: -112.870 Base-Backbone interact. energy: -0.854 local terms energy: -119.443840 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -379.576912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.576912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.576912 (E_RNA) where: Base-Base interactions energy: -257.808 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.325 local terms energy: -121.444574 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -30.730 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: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -112.861249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.861249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.861249 (E_RNA) where: Base-Base interactions energy: -25.328 where: short stacking energy: -23.052 Base-Backbone interact. energy: 0.521 local terms energy: -88.761496 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -15.757 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: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -101.563179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.563179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.563179 (E_RNA) where: Base-Base interactions energy: -31.035 where: short stacking energy: -25.834 Base-Backbone interact. energy: 0.551 local terms energy: -71.079193 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: 5.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -465.813469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.813469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.813469 (E_RNA) where: Base-Base interactions energy: -324.199 where: short stacking energy: -125.214 Base-Backbone interact. energy: -0.083 local terms energy: -141.531365 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -40.411 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: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -479.379042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.379042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.379042 (E_RNA) where: Base-Base interactions energy: -344.052 where: short stacking energy: -131.364 Base-Backbone interact. energy: -1.469 local terms energy: -133.858264 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -39.739 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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -467.098275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.098275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.098275 (E_RNA) where: Base-Base interactions energy: -332.531 where: short stacking energy: -137.511 Base-Backbone interact. energy: -0.888 local terms energy: -134.469658 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -454.477623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.477623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.477623 (E_RNA) where: Base-Base interactions energy: -321.496 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.516 local terms energy: -132.610013 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -449.714451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.714451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.714451 (E_RNA) where: Base-Base interactions energy: -316.870 where: short stacking energy: -127.199 Base-Backbone interact. energy: -0.002 local terms energy: -133.682648 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -446.251641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.251641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.251641 (E_RNA) where: Base-Base interactions energy: -315.992 where: short stacking energy: -123.582 Base-Backbone interact. energy: -1.038 local terms energy: -129.828746 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -387.914102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.914102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.914102 (E_RNA) where: Base-Base interactions energy: -267.879 where: short stacking energy: -115.865 Base-Backbone interact. energy: 0.342 local terms energy: -120.376656 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -387.948248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.948248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.948248 (E_RNA) where: Base-Base interactions energy: -277.422 where: short stacking energy: -108.348 Base-Backbone interact. energy: 0.157 local terms energy: -110.682489 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -116.523356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.523356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.523356 (E_RNA) where: Base-Base interactions energy: -35.529 where: short stacking energy: -35.529 Base-Backbone interact. energy: 0.979 local terms energy: -81.972728 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -114.017389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.017389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.017389 (E_RNA) where: Base-Base interactions energy: -42.007 where: short stacking energy: -27.687 Base-Backbone interact. energy: -0.203 local terms energy: -71.807626 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: 4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -476.367524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.367524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.367524 (E_RNA) where: Base-Base interactions energy: -332.259 where: short stacking energy: -140.286 Base-Backbone interact. energy: -0.618 local terms energy: -143.490572 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -468.792803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.792803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.792803 (E_RNA) where: Base-Base interactions energy: -327.008 where: short stacking energy: -126.946 Base-Backbone interact. energy: -0.156 local terms energy: -141.628446 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -462.527872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.527872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.527872 (E_RNA) where: Base-Base interactions energy: -323.696 where: short stacking energy: -128.823 Base-Backbone interact. energy: -0.160 local terms energy: -138.671506 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -38.815 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -452.516007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.516007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.516007 (E_RNA) where: Base-Base interactions energy: -322.889 where: short stacking energy: -129.988 Base-Backbone interact. energy: -0.007 local terms energy: -129.620086 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -40.720 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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -446.395868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.395868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.395868 (E_RNA) where: Base-Base interactions energy: -333.271 where: short stacking energy: -123.475 Base-Backbone interact. energy: -1.302 local terms energy: -111.899577 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -448.324909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.324909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.324909 (E_RNA) where: Base-Base interactions energy: -329.399 where: short stacking energy: -124.624 Base-Backbone interact. energy: 0.560 local terms energy: -119.485323 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -372.957271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.957271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.957271 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -101.001 Base-Backbone interact. energy: -1.398 local terms energy: -104.622509 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -27.712 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -420.487629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.487629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.487629 (E_RNA) where: Base-Base interactions energy: -303.276 where: short stacking energy: -119.157 Base-Backbone interact. energy: -0.000 local terms energy: -117.903131 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -116.543983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.543983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.543983 (E_RNA) where: Base-Base interactions energy: -48.250 where: short stacking energy: -40.774 Base-Backbone interact. energy: -0.366 local terms energy: -67.927578 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -115.995769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.995769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.995769 (E_RNA) where: Base-Base interactions energy: -44.938 where: short stacking energy: -30.359 Base-Backbone interact. energy: 0.169 local terms energy: -72.609977 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: 3.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -474.107994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.107994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.107994 (E_RNA) where: Base-Base interactions energy: -327.579 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.039 local terms energy: -146.490459 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -43.026 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: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -465.085934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.085934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.085934 (E_RNA) where: Base-Base interactions energy: -320.633 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.388 local terms energy: -144.064255 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -38.246 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: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -454.229494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.229494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.229494 (E_RNA) where: Base-Base interactions energy: -324.463 where: short stacking energy: -130.021 Base-Backbone interact. energy: -0.285 local terms energy: -129.481767 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -41.611 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -448.820908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.820908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.820908 (E_RNA) where: Base-Base interactions energy: -323.895 where: short stacking energy: -124.526 Base-Backbone interact. energy: -0.044 local terms energy: -126.641994 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -431.709360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.709360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.709360 (E_RNA) where: Base-Base interactions energy: -310.541 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.008 local terms energy: -125.371850 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -419.312507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.312507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.312507 (E_RNA) where: Base-Base interactions energy: -300.437 where: short stacking energy: -112.231 Base-Backbone interact. energy: -0.098 local terms energy: -120.559168 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -406.819464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.819464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.819464 (E_RNA) where: Base-Base interactions energy: -296.838 where: short stacking energy: -112.529 Base-Backbone interact. energy: -0.006 local terms energy: -111.346200 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -390.784156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.784156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.784156 (E_RNA) where: Base-Base interactions energy: -274.198 where: short stacking energy: -95.791 Base-Backbone interact. energy: -0.123 local terms energy: -116.463722 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -32.679 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -118.130012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.130012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.130012 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -28.456 Base-Backbone interact. energy: -0.943 local terms energy: -76.365405 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: 3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -123.585724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.585724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.585724 (E_RNA) where: Base-Base interactions energy: -47.736 where: short stacking energy: -29.543 Base-Backbone interact. energy: 0.091 local terms energy: -75.941304 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -14.067 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: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -471.743824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.743824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.743824 (E_RNA) where: Base-Base interactions energy: -326.298 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.000 local terms energy: -145.445191 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -477.901933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.901933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.901933 (E_RNA) where: Base-Base interactions energy: -335.673 where: short stacking energy: -129.397 Base-Backbone interact. energy: -0.132 local terms energy: -142.096572 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -43.585 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -459.703716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.703716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.703716 (E_RNA) where: Base-Base interactions energy: -330.061 where: short stacking energy: -134.143 Base-Backbone interact. energy: -0.061 local terms energy: -131.304122 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -441.441082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.441082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.441082 (E_RNA) where: Base-Base interactions energy: -313.569 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.002 local terms energy: -130.769816 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -454.666488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.666488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.666488 (E_RNA) where: Base-Base interactions energy: -321.379 where: short stacking energy: -129.975 Base-Backbone interact. energy: -1.162 local terms energy: -134.095230 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -432.508501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.508501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.508501 (E_RNA) where: Base-Base interactions energy: -304.220 where: short stacking energy: -122.228 Base-Backbone interact. energy: -0.168 local terms energy: -128.119934 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -432.362995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.362995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.362995 (E_RNA) where: Base-Base interactions energy: -310.008 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.246 local terms energy: -122.108523 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -370.737090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.737090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.737090 (E_RNA) where: Base-Base interactions energy: -262.205 where: short stacking energy: -95.984 Base-Backbone interact. energy: 0.488 local terms energy: -109.019385 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -137.535631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.535631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.535631 (E_RNA) where: Base-Base interactions energy: -68.700 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.262 local terms energy: -68.573654 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: 5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -102.534466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.534466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.534466 (E_RNA) where: Base-Base interactions energy: -31.267 where: short stacking energy: -24.463 Base-Backbone interact. energy: -1.526 local terms energy: -70.374959 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: 6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -478.964098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.964098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.964098 (E_RNA) where: Base-Base interactions energy: -330.944 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.002 local terms energy: -148.836674 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -465.609169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.609169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.609169 (E_RNA) where: Base-Base interactions energy: -334.046 where: short stacking energy: -129.189 Base-Backbone interact. energy: -0.002 local terms energy: -131.562111 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -464.799353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.799353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.799353 (E_RNA) where: Base-Base interactions energy: -343.224 where: short stacking energy: -133.968 Base-Backbone interact. energy: -0.016 local terms energy: -127.175454 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -453.932146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.932146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.932146 (E_RNA) where: Base-Base interactions energy: -322.814 where: short stacking energy: -132.234 Base-Backbone interact. energy: 0.025 local terms energy: -131.640477 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -446.648126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.648126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.648126 (E_RNA) where: Base-Base interactions energy: -318.542 where: short stacking energy: -123.806 Base-Backbone interact. energy: -0.116 local terms energy: -130.384813 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -432.144554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.144554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.144554 (E_RNA) where: Base-Base interactions energy: -311.402 where: short stacking energy: -120.367 Base-Backbone interact. energy: 1.098 local terms energy: -121.840893 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -33.536 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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -431.022961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.022961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.022961 (E_RNA) where: Base-Base interactions energy: -301.031 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.384 local terms energy: -129.607792 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -37.839 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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -391.798066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.798066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.798066 (E_RNA) where: Base-Base interactions energy: -279.016 where: short stacking energy: -107.840 Base-Backbone interact. energy: -0.142 local terms energy: -112.639358 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -125.709028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.709028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.709028 (E_RNA) where: Base-Base interactions energy: -43.583 where: short stacking energy: -35.769 Base-Backbone interact. energy: -0.066 local terms energy: -82.059630 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -119.871555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.871555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.871555 (E_RNA) where: Base-Base interactions energy: -57.872 where: short stacking energy: -37.456 Base-Backbone interact. energy: 0.830 local terms energy: -62.829496 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: 3.141 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: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -484.426999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.426999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.426999 (E_RNA) where: Base-Base interactions energy: -340.983 where: short stacking energy: -135.439 Base-Backbone interact. energy: -0.001 local terms energy: -145.110005 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -467.921486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.921486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.921486 (E_RNA) where: Base-Base interactions energy: -334.104 where: short stacking energy: -131.452 Base-Backbone interact. energy: -0.037 local terms energy: -134.344837 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -467.121649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.121649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.121649 (E_RNA) where: Base-Base interactions energy: -330.251 where: short stacking energy: -130.076 Base-Backbone interact. energy: -0.004 local terms energy: -138.090558 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -450.850285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.850285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.850285 (E_RNA) where: Base-Base interactions energy: -328.838 where: short stacking energy: -136.351 Base-Backbone interact. energy: -0.043 local terms energy: -122.179550 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -462.752828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.752828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.752828 (E_RNA) where: Base-Base interactions energy: -327.041 where: short stacking energy: -129.648 Base-Backbone interact. energy: -0.002 local terms energy: -136.253829 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -430.136343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.136343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.136343 (E_RNA) where: Base-Base interactions energy: -300.308 where: short stacking energy: -114.201 Base-Backbone interact. energy: -0.003 local terms energy: -129.825647 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -406.753365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.753365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.753365 (E_RNA) where: Base-Base interactions energy: -296.937 where: short stacking energy: -112.875 Base-Backbone interact. energy: -0.891 local terms energy: -108.924956 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -410.113492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.113492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.113492 (E_RNA) where: Base-Base interactions energy: -293.106 where: short stacking energy: -112.033 Base-Backbone interact. energy: 0.835 local terms energy: -117.842625 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -36.221 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: 153 Temperature: 1.300000 Total energy: -161.841603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.841603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.841603 (E_RNA) where: Base-Base interactions energy: -86.256 where: short stacking energy: -39.317 Base-Backbone interact. energy: -0.623 local terms energy: -75.025419 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -118.390336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.390336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.390336 (E_RNA) where: Base-Base interactions energy: -40.803 where: short stacking energy: -36.601 Base-Backbone interact. energy: -1.123 local terms energy: -76.464624 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: 1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -480.181573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.181573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.181573 (E_RNA) where: Base-Base interactions energy: -340.880 where: short stacking energy: -133.359 Base-Backbone interact. energy: -0.293 local terms energy: -140.118230 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -469.075661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.075661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.075661 (E_RNA) where: Base-Base interactions energy: -329.120 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.010 local terms energy: -141.977740 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -461.123361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.123361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.123361 (E_RNA) where: Base-Base interactions energy: -327.809 where: short stacking energy: -135.235 Base-Backbone interact. energy: -0.086 local terms energy: -133.228297 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -462.426909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.426909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.426909 (E_RNA) where: Base-Base interactions energy: -322.144 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.010 local terms energy: -140.503298 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -448.377849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.377849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.377849 (E_RNA) where: Base-Base interactions energy: -315.881 where: short stacking energy: -123.572 Base-Backbone interact. energy: -0.001 local terms energy: -133.320765 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -438.933885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.933885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.933885 (E_RNA) where: Base-Base interactions energy: -322.964 where: short stacking energy: -128.430 Base-Backbone interact. energy: -0.035 local terms energy: -116.842653 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -422.896059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.896059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.896059 (E_RNA) where: Base-Base interactions energy: -310.897 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.084 local terms energy: -111.914642 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -34.944 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -418.000039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.000039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.000039 (E_RNA) where: Base-Base interactions energy: -292.351 where: short stacking energy: -110.201 Base-Backbone interact. energy: -0.808 local terms energy: -124.840813 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -165.199764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.199764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.199764 (E_RNA) where: Base-Base interactions energy: -89.174 where: short stacking energy: -38.417 Base-Backbone interact. energy: 0.371 local terms energy: -76.396513 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -113.194520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.194520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.194520 (E_RNA) where: Base-Base interactions energy: -35.679 where: short stacking energy: -25.991 Base-Backbone interact. energy: -0.193 local terms energy: -77.447777 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -467.219504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.219504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.219504 (E_RNA) where: Base-Base interactions energy: -334.396 where: short stacking energy: -133.305 Base-Backbone interact. energy: -0.212 local terms energy: -132.611426 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -39.650 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -476.468208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.468208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.468208 (E_RNA) where: Base-Base interactions energy: -335.569 where: short stacking energy: -137.757 Base-Backbone interact. energy: -0.002 local terms energy: -140.896312 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -472.022257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.022257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.022257 (E_RNA) where: Base-Base interactions energy: -340.920 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.012 local terms energy: -135.815025 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.725 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -472.722493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.722493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.722493 (E_RNA) where: Base-Base interactions energy: -325.817 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.000 local terms energy: -147.489314 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -452.074989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.074989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.074989 (E_RNA) where: Base-Base interactions energy: -320.575 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.003 local terms energy: -132.500267 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -453.722175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.722175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.722175 (E_RNA) where: Base-Base interactions energy: -316.671 where: short stacking energy: -122.326 Base-Backbone interact. energy: -0.127 local terms energy: -137.595438 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -435.366289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.366289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.366289 (E_RNA) where: Base-Base interactions energy: -306.954 where: short stacking energy: -113.232 Base-Backbone interact. energy: 2.752 local terms energy: -131.164304 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -37.370 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -420.571125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.571125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.571125 (E_RNA) where: Base-Base interactions energy: -297.324 where: short stacking energy: -106.763 Base-Backbone interact. energy: -0.064 local terms energy: -123.182545 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -215.527450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.527450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.527450 (E_RNA) where: Base-Base interactions energy: -126.325 where: short stacking energy: -51.881 Base-Backbone interact. energy: 0.393 local terms energy: -89.594932 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -122.463383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.463383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.463383 (E_RNA) where: Base-Base interactions energy: -32.561 where: short stacking energy: -31.606 Base-Backbone interact. energy: -0.367 local terms energy: -89.535457 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: 1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -480.578392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.578392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.578392 (E_RNA) where: Base-Base interactions energy: -337.003 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.001 local terms energy: -143.574297 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -40.625 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: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -469.039023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.039023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.039023 (E_RNA) where: Base-Base interactions energy: -328.922 where: short stacking energy: -125.955 Base-Backbone interact. energy: -0.016 local terms energy: -140.378208 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -459.164101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.164101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.164101 (E_RNA) where: Base-Base interactions energy: -326.988 where: short stacking energy: -132.927 Base-Backbone interact. energy: -0.003 local terms energy: -134.312716 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -455.047488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.047488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.047488 (E_RNA) where: Base-Base interactions energy: -324.591 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.086 local terms energy: -131.958897 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -454.415101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.415101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.415101 (E_RNA) where: Base-Base interactions energy: -328.317 where: short stacking energy: -132.609 Base-Backbone interact. energy: -0.002 local terms energy: -126.695733 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -447.270114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.270114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.270114 (E_RNA) where: Base-Base interactions energy: -319.672 where: short stacking energy: -125.428 Base-Backbone interact. energy: -0.039 local terms energy: -127.558657 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -38.631 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -427.860599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.860599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.860599 (E_RNA) where: Base-Base interactions energy: -311.684 where: short stacking energy: -118.073 Base-Backbone interact. energy: -0.568 local terms energy: -115.608609 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -422.417221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.417221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.417221 (E_RNA) where: Base-Base interactions energy: -302.745 where: short stacking energy: -121.322 Base-Backbone interact. energy: -0.084 local terms energy: -119.709379 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -175.834764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.834764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.834764 (E_RNA) where: Base-Base interactions energy: -87.753 where: short stacking energy: -46.920 Base-Backbone interact. energy: -0.202 local terms energy: -87.880217 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -11.535 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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -122.811062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.811062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.811062 (E_RNA) where: Base-Base interactions energy: -56.828 where: short stacking energy: -41.916 Base-Backbone interact. energy: -0.866 local terms energy: -65.117266 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -0.057 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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -481.090042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.090042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.090042 (E_RNA) where: Base-Base interactions energy: -336.434 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.545 local terms energy: -144.110646 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -464.672087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.672087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.672087 (E_RNA) where: Base-Base interactions energy: -325.663 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.067 local terms energy: -138.941841 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -466.522236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.522236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.522236 (E_RNA) where: Base-Base interactions energy: -325.420 where: short stacking energy: -136.308 Base-Backbone interact. energy: -0.129 local terms energy: -141.475197 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -459.077396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.077396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.077396 (E_RNA) where: Base-Base interactions energy: -317.916 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.001 local terms energy: -141.159832 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -40.600 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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -463.035834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.035834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.035834 (E_RNA) where: Base-Base interactions energy: -331.699 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.003 local terms energy: -131.767475 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -419.406992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.406992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.406992 (E_RNA) where: Base-Base interactions energy: -300.765 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.636 local terms energy: -118.005495 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -32.569 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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -446.229777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.229777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.229777 (E_RNA) where: Base-Base interactions energy: -313.720 where: short stacking energy: -122.166 Base-Backbone interact. energy: -0.001 local terms energy: -132.596974 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -426.457931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.457931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.457931 (E_RNA) where: Base-Base interactions energy: -310.360 where: short stacking energy: -120.712 Base-Backbone interact. energy: -0.181 local terms energy: -116.831671 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -176.298246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.298246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.298246 (E_RNA) where: Base-Base interactions energy: -82.069 where: short stacking energy: -47.133 Base-Backbone interact. energy: -0.734 local terms energy: -93.495413 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -18.150 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -113.001339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.001339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.001339 (E_RNA) where: Base-Base interactions energy: -36.924 where: short stacking energy: -31.188 Base-Backbone interact. energy: -1.367 local terms energy: -74.709866 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -3.137 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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -474.783547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.783547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.783547 (E_RNA) where: Base-Base interactions energy: -339.401 where: short stacking energy: -126.586 Base-Backbone interact. energy: 1.609 local terms energy: -136.992143 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -472.457990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.457990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.457990 (E_RNA) where: Base-Base interactions energy: -327.642 where: short stacking energy: -133.214 Base-Backbone interact. energy: -0.002 local terms energy: -144.813729 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -41.195 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: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -461.454950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.454950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.454950 (E_RNA) where: Base-Base interactions energy: -328.649 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.016 local terms energy: -132.804380 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -460.722391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.722391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.722391 (E_RNA) where: Base-Base interactions energy: -326.530 where: short stacking energy: -128.655 Base-Backbone interact. energy: -0.339 local terms energy: -134.300956 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -403.923649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.923649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.923649 (E_RNA) where: Base-Base interactions energy: -284.368 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.009 local terms energy: -119.546121 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -426.083524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.083524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.083524 (E_RNA) where: Base-Base interactions energy: -304.651 where: short stacking energy: -118.659 Base-Backbone interact. energy: -0.019 local terms energy: -121.413494 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -35.633 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -431.070066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.070066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.070066 (E_RNA) where: Base-Base interactions energy: -314.530 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.431 local terms energy: -116.109684 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -425.069999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.069999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.069999 (E_RNA) where: Base-Base interactions energy: -306.072 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.236 local terms energy: -119.083082 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -174.367546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.367546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.367546 (E_RNA) where: Base-Base interactions energy: -87.796 where: short stacking energy: -47.158 Base-Backbone interact. energy: -0.361 local terms energy: -86.210073 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -11.477 flat angles P-C4'-P energy: -16.303 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: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -133.202186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.202186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.202186 (E_RNA) where: Base-Base interactions energy: -53.570 where: short stacking energy: -46.553 Base-Backbone interact. energy: -1.148 local terms energy: -78.483931 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -6.104 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: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -475.181849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.181849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.181849 (E_RNA) where: Base-Base interactions energy: -339.819 where: short stacking energy: -128.311 Base-Backbone interact. energy: -0.300 local terms energy: -135.063164 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -470.087574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.087574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.087574 (E_RNA) where: Base-Base interactions energy: -337.750 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.238 local terms energy: -132.099659 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.106 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -480.592224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.592224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.592224 (E_RNA) where: Base-Base interactions energy: -337.450 where: short stacking energy: -136.189 Base-Backbone interact. energy: -0.001 local terms energy: -143.693168 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -457.263460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.263460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.263460 (E_RNA) where: Base-Base interactions energy: -320.545 where: short stacking energy: -127.684 Base-Backbone interact. energy: -0.044 local terms energy: -136.827003 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -404.592171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.592171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.592171 (E_RNA) where: Base-Base interactions energy: -285.379 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.476 local terms energy: -118.737472 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -33.479 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: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -451.864397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.864397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.864397 (E_RNA) where: Base-Base interactions energy: -329.771 where: short stacking energy: -129.481 Base-Backbone interact. energy: 0.647 local terms energy: -122.740842 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -38.524 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -440.665724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.665724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.665724 (E_RNA) where: Base-Base interactions energy: -323.118 where: short stacking energy: -123.538 Base-Backbone interact. energy: 0.255 local terms energy: -117.803171 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -36.456 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: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -415.375825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.375825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.375825 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.103 local terms energy: -115.574687 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -117.295130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.295130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.295130 (E_RNA) where: Base-Base interactions energy: -29.169 where: short stacking energy: -25.593 Base-Backbone interact. energy: -0.258 local terms energy: -88.962805 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -12.919 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: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -130.266713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.266713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.266713 (E_RNA) where: Base-Base interactions energy: -66.191 where: short stacking energy: -25.186 Base-Backbone interact. energy: 2.594 local terms energy: -66.670432 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: 1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -475.928300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.928300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.928300 (E_RNA) where: Base-Base interactions energy: -327.051 where: short stacking energy: -137.547 Base-Backbone interact. energy: -0.011 local terms energy: -148.865941 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -472.375476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.375476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.375476 (E_RNA) where: Base-Base interactions energy: -331.734 where: short stacking energy: -127.893 Base-Backbone interact. energy: -0.020 local terms energy: -142.784344 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -450.233152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.233152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.233152 (E_RNA) where: Base-Base interactions energy: -323.710 where: short stacking energy: -127.642 Base-Backbone interact. energy: -0.253 local terms energy: -126.451176 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -474.110276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.110276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.110276 (E_RNA) where: Base-Base interactions energy: -340.327 where: short stacking energy: -133.696 Base-Backbone interact. energy: -0.219 local terms energy: -133.563899 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -40.748 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: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -456.918492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.918492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.918492 (E_RNA) where: Base-Base interactions energy: -324.093 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.124 local terms energy: -132.702225 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -42.061 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: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -399.430594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.430594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.430594 (E_RNA) where: Base-Base interactions energy: -291.965 where: short stacking energy: -109.135 Base-Backbone interact. energy: -0.652 local terms energy: -106.814174 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -34.398 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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -397.665717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.665717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.665717 (E_RNA) where: Base-Base interactions energy: -277.483 where: short stacking energy: -111.880 Base-Backbone interact. energy: -0.048 local terms energy: -120.135160 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -426.945566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.945566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.945566 (E_RNA) where: Base-Base interactions energy: -297.930 where: short stacking energy: -117.140 Base-Backbone interact. energy: 0.479 local terms energy: -129.495110 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -41.637 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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -135.395004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.395004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.395004 (E_RNA) where: Base-Base interactions energy: -47.966 where: short stacking energy: -47.966 Base-Backbone interact. energy: 1.394 local terms energy: -88.822552 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -111.052981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.052981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.052981 (E_RNA) where: Base-Base interactions energy: -38.033 where: short stacking energy: -22.716 Base-Backbone interact. energy: 1.794 local terms energy: -74.813568 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: 6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -473.029811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.029811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.029811 (E_RNA) where: Base-Base interactions energy: -331.455 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.010 local terms energy: -141.564856 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -471.750408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.750408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.750408 (E_RNA) where: Base-Base interactions energy: -337.627 where: short stacking energy: -133.540 Base-Backbone interact. energy: -0.742 local terms energy: -133.587006 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -464.698992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.698992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.698992 (E_RNA) where: Base-Base interactions energy: -338.134 where: short stacking energy: -128.951 Base-Backbone interact. energy: -0.280 local terms energy: -126.286436 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -475.965187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.965187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.965187 (E_RNA) where: Base-Base interactions energy: -335.538 where: short stacking energy: -123.802 Base-Backbone interact. energy: -0.187 local terms energy: -140.240744 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -40.402 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: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -448.613712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.613712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.613712 (E_RNA) where: Base-Base interactions energy: -323.760 where: short stacking energy: -126.291 Base-Backbone interact. energy: 0.391 local terms energy: -125.244688 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -428.405630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.405630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.405630 (E_RNA) where: Base-Base interactions energy: -311.576 where: short stacking energy: -110.703 Base-Backbone interact. energy: 0.573 local terms energy: -117.402893 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -34.630 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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -400.862453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.862453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.862453 (E_RNA) where: Base-Base interactions energy: -276.053 where: short stacking energy: -111.147 Base-Backbone interact. energy: -0.227 local terms energy: -124.582301 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -423.185763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.185763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.185763 (E_RNA) where: Base-Base interactions energy: -305.903 where: short stacking energy: -118.229 Base-Backbone interact. energy: 2.636 local terms energy: -119.918917 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -35.793 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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -125.846397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.846397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.846397 (E_RNA) where: Base-Base interactions energy: -37.039 where: short stacking energy: -28.215 Base-Backbone interact. energy: -0.763 local terms energy: -90.156270 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: 1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -107.948509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.948509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.948509 (E_RNA) where: Base-Base interactions energy: -34.579 where: short stacking energy: -30.383 Base-Backbone interact. energy: -0.382 local terms energy: -73.520496 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: 2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -474.267393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.267393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.267393 (E_RNA) where: Base-Base interactions energy: -335.018 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.128 local terms energy: -139.121223 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -475.010633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.010633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.010633 (E_RNA) where: Base-Base interactions energy: -341.483 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.003 local terms energy: -133.525100 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -41.628 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -474.607457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.607457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.607457 (E_RNA) where: Base-Base interactions energy: -345.475 where: short stacking energy: -128.115 Base-Backbone interact. energy: -0.076 local terms energy: -129.056300 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -455.333261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.333261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.333261 (E_RNA) where: Base-Base interactions energy: -325.914 where: short stacking energy: -131.807 Base-Backbone interact. energy: -0.087 local terms energy: -129.379985 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -451.233356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.233356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.233356 (E_RNA) where: Base-Base interactions energy: -320.798 where: short stacking energy: -127.118 Base-Backbone interact. energy: -0.001 local terms energy: -130.433833 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -40.066 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: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -443.784367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.784367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.784367 (E_RNA) where: Base-Base interactions energy: -309.231 where: short stacking energy: -127.886 Base-Backbone interact. energy: -0.610 local terms energy: -134.235946 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -425.998092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.998092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.998092 (E_RNA) where: Base-Base interactions energy: -305.848 where: short stacking energy: -121.806 Base-Backbone interact. energy: -0.054 local terms energy: -123.245495 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -386.565216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.565216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.565216 (E_RNA) where: Base-Base interactions energy: -257.934 where: short stacking energy: -100.010 Base-Backbone interact. energy: -0.024 local terms energy: -128.607284 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -121.054420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.054420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.054420 (E_RNA) where: Base-Base interactions energy: -33.457 where: short stacking energy: -29.895 Base-Backbone interact. energy: -1.069 local terms energy: -86.527767 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -18.220 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: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -110.969808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.969808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.969808 (E_RNA) where: Base-Base interactions energy: -33.806 where: short stacking energy: -16.805 Base-Backbone interact. energy: -0.276 local terms energy: -76.888134 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -17.663 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: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -483.522156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.522156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.522156 (E_RNA) where: Base-Base interactions energy: -335.122 where: short stacking energy: -137.051 Base-Backbone interact. energy: -0.047 local terms energy: -148.352609 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -41.336 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: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -474.909773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.909773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.909773 (E_RNA) where: Base-Base interactions energy: -333.748 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.000 local terms energy: -141.161649 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -43.718 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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -461.149878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.149878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.149878 (E_RNA) where: Base-Base interactions energy: -332.057 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.200 local terms energy: -128.892038 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -462.498111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.498111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.498111 (E_RNA) where: Base-Base interactions energy: -330.915 where: short stacking energy: -132.539 Base-Backbone interact. energy: -0.001 local terms energy: -131.582628 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -461.065453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.065453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.065453 (E_RNA) where: Base-Base interactions energy: -336.779 where: short stacking energy: -127.931 Base-Backbone interact. energy: -0.643 local terms energy: -123.942196 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -437.113789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.113789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.113789 (E_RNA) where: Base-Base interactions energy: -317.469 where: short stacking energy: -123.907 Base-Backbone interact. energy: -0.360 local terms energy: -119.284601 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -440.067479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.067479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.067479 (E_RNA) where: Base-Base interactions energy: -306.787 where: short stacking energy: -115.174 Base-Backbone interact. energy: 0.054 local terms energy: -133.334564 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -378.841142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.841142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.841142 (E_RNA) where: Base-Base interactions energy: -276.380 where: short stacking energy: -109.597 Base-Backbone interact. energy: 1.245 local terms energy: -103.705735 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -116.142997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.142997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.142997 (E_RNA) where: Base-Base interactions energy: -35.591 where: short stacking energy: -24.321 Base-Backbone interact. energy: -0.475 local terms energy: -80.077366 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: 0.584 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: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -123.297737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.297737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.297737 (E_RNA) where: Base-Base interactions energy: -56.445 where: short stacking energy: -40.265 Base-Backbone interact. energy: -0.311 local terms energy: -66.541928 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -466.857667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.857667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.857667 (E_RNA) where: Base-Base interactions energy: -336.654 where: short stacking energy: -135.270 Base-Backbone interact. energy: -0.038 local terms energy: -130.165651 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -474.428892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.428892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.428892 (E_RNA) where: Base-Base interactions energy: -332.110 where: short stacking energy: -132.191 Base-Backbone interact. energy: -0.255 local terms energy: -142.063825 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -40.734 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: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -457.384807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.384807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.384807 (E_RNA) where: Base-Base interactions energy: -318.843 where: short stacking energy: -126.532 Base-Backbone interact. energy: -0.255 local terms energy: -138.396133 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -462.991743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.991743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.991743 (E_RNA) where: Base-Base interactions energy: -326.875 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.002 local terms energy: -136.114370 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -455.592410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.592410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.592410 (E_RNA) where: Base-Base interactions energy: -317.899 where: short stacking energy: -124.029 Base-Backbone interact. energy: -0.158 local terms energy: -137.535043 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -435.181056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.181056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.181056 (E_RNA) where: Base-Base interactions energy: -319.917 where: short stacking energy: -123.287 Base-Backbone interact. energy: -0.193 local terms energy: -115.551205 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -424.629915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.629915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.629915 (E_RNA) where: Base-Base interactions energy: -307.609 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.844 local terms energy: -116.176761 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -37.939 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -394.086112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.086112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.086112 (E_RNA) where: Base-Base interactions energy: -279.906 where: short stacking energy: -109.586 Base-Backbone interact. energy: -0.374 local terms energy: -114.830584 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -126.853882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.853882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.853882 (E_RNA) where: Base-Base interactions energy: -45.268 where: short stacking energy: -45.266 Base-Backbone interact. energy: -0.416 local terms energy: -81.169782 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -10.107 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -113.386281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.386281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.386281 (E_RNA) where: Base-Base interactions energy: -36.149 where: short stacking energy: -28.516 Base-Backbone interact. energy: -0.747 local terms energy: -76.489717 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: 2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -477.812334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.812334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.812334 (E_RNA) where: Base-Base interactions energy: -335.982 where: short stacking energy: -132.985 Base-Backbone interact. energy: -0.001 local terms energy: -141.828975 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -39.224 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: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -484.156356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.156356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.156356 (E_RNA) where: Base-Base interactions energy: -348.842 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.290 local terms energy: -135.026819 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -461.887725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.887725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.887725 (E_RNA) where: Base-Base interactions energy: -322.224 where: short stacking energy: -127.055 Base-Backbone interact. energy: -0.060 local terms energy: -139.604361 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -40.482 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -455.765374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.765374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.765374 (E_RNA) where: Base-Base interactions energy: -322.478 where: short stacking energy: -125.858 Base-Backbone interact. energy: -0.139 local terms energy: -133.148455 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -453.586994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.586994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.586994 (E_RNA) where: Base-Base interactions energy: -318.040 where: short stacking energy: -124.528 Base-Backbone interact. energy: -0.305 local terms energy: -136.103843 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -441.641746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.641746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.641746 (E_RNA) where: Base-Base interactions energy: -305.172 where: short stacking energy: -119.777 Base-Backbone interact. energy: -0.154 local terms energy: -136.442801 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -436.190593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.190593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.190593 (E_RNA) where: Base-Base interactions energy: -310.911 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.143 local terms energy: -125.136383 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -394.268809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.268809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.268809 (E_RNA) where: Base-Base interactions energy: -295.029 where: short stacking energy: -114.675 Base-Backbone interact. energy: 3.702 local terms energy: -102.942100 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -128.728574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.728574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.728574 (E_RNA) where: Base-Base interactions energy: -46.908 where: short stacking energy: -27.188 Base-Backbone interact. energy: 0.595 local terms energy: -82.415160 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: 0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -104.070498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.070498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.070498 (E_RNA) where: Base-Base interactions energy: -31.622 where: short stacking energy: -25.987 Base-Backbone interact. energy: -0.978 local terms energy: -72.192654 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -478.884065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.884065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.884065 (E_RNA) where: Base-Base interactions energy: -330.620 where: short stacking energy: -131.017 Base-Backbone interact. energy: -0.157 local terms energy: -148.368380 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -490.173664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.173664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.173664 (E_RNA) where: Base-Base interactions energy: -343.562 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.240 local terms energy: -146.372055 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -45.306 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: 166 Temperature: 1.000000 Total energy: -469.986201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.986201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.986201 (E_RNA) where: Base-Base interactions energy: -329.348 where: short stacking energy: -132.270 Base-Backbone interact. energy: -0.093 local terms energy: -140.545617 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -39.901 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: 166 Temperature: 1.050000 Total energy: -458.417858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.417858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.417858 (E_RNA) where: Base-Base interactions energy: -320.634 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.663 local terms energy: -137.124759 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -452.404037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.404037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.404037 (E_RNA) where: Base-Base interactions energy: -314.940 where: short stacking energy: -121.399 Base-Backbone interact. energy: -0.263 local terms energy: -137.200546 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -460.157017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.157017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.157017 (E_RNA) where: Base-Base interactions energy: -326.096 where: short stacking energy: -123.463 Base-Backbone interact. energy: -1.391 local terms energy: -132.669765 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -432.564316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.564316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.564316 (E_RNA) where: Base-Base interactions energy: -308.724 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.011 local terms energy: -123.829602 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -381.838833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.838833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.838833 (E_RNA) where: Base-Base interactions energy: -267.302 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.854 local terms energy: -113.683023 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -30.005 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: 166 Temperature: 1.300000 Total energy: -128.687945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.687945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.687945 (E_RNA) where: Base-Base interactions energy: -50.537 where: short stacking energy: -41.973 Base-Backbone interact. energy: -1.286 local terms energy: -76.865127 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -3.932 tors. eta vs tors. theta energy: -8.945 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: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -108.197928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.197928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.197928 (E_RNA) where: Base-Base interactions energy: -48.279 where: short stacking energy: -35.633 Base-Backbone interact. energy: -0.691 local terms energy: -59.228050 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -7.490 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: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -473.318828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.318828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.318828 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -127.419 Base-Backbone interact. energy: -0.182 local terms energy: -146.391536 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -475.361137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.361137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.361137 (E_RNA) where: Base-Base interactions energy: -337.225 where: short stacking energy: -137.699 Base-Backbone interact. energy: -0.002 local terms energy: -138.134544 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -44.235 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -460.311654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.311654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.311654 (E_RNA) where: Base-Base interactions energy: -323.698 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.045 local terms energy: -136.568897 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -40.711 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: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -461.816142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.816142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.816142 (E_RNA) where: Base-Base interactions energy: -321.998 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.926 local terms energy: -138.891453 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -39.080 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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -441.128849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.128849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.128849 (E_RNA) where: Base-Base interactions energy: -313.850 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.070 local terms energy: -127.442241 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -448.456070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.456070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.456070 (E_RNA) where: Base-Base interactions energy: -323.614 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.395 local terms energy: -125.163640 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -436.493074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.493074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.493074 (E_RNA) where: Base-Base interactions energy: -301.678 where: short stacking energy: -118.015 Base-Backbone interact. energy: -0.176 local terms energy: -134.639401 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -37.652 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: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -392.925711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.925711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.925711 (E_RNA) where: Base-Base interactions energy: -273.779 where: short stacking energy: -114.891 Base-Backbone interact. energy: -0.039 local terms energy: -119.107716 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -109.067712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.067712 (E_RNA) where: Base-Base interactions energy: -38.203 where: short stacking energy: -23.144 Base-Backbone interact. energy: -1.226 local terms energy: -70.088898 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: 7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -116.194775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.194775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.194775 (E_RNA) where: Base-Base interactions energy: -28.082 where: short stacking energy: -17.448 Base-Backbone interact. energy: -0.849 local terms energy: -87.291871 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: 2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -474.912455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.912455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.912455 (E_RNA) where: Base-Base interactions energy: -331.754 where: short stacking energy: -127.704 Base-Backbone interact. energy: -1.433 local terms energy: -141.725412 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -40.183 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -457.452426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.452426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.452426 (E_RNA) where: Base-Base interactions energy: -319.445 where: short stacking energy: -127.697 Base-Backbone interact. energy: -0.644 local terms energy: -137.362936 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -41.185 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: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -460.200146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.200146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.200146 (E_RNA) where: Base-Base interactions energy: -329.877 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.590 local terms energy: -129.733412 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -460.126641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.126641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.126641 (E_RNA) where: Base-Base interactions energy: -325.694 where: short stacking energy: -130.733 Base-Backbone interact. energy: -0.049 local terms energy: -134.384023 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -39.313 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -450.421725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.421725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.421725 (E_RNA) where: Base-Base interactions energy: -319.663 where: short stacking energy: -125.743 Base-Backbone interact. energy: -0.001 local terms energy: -130.758017 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -42.089 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: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -447.165407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.165407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.165407 (E_RNA) where: Base-Base interactions energy: -319.966 where: short stacking energy: -130.632 Base-Backbone interact. energy: 1.001 local terms energy: -128.921757 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -437.451411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.451411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.451411 (E_RNA) where: Base-Base interactions energy: -317.851 where: short stacking energy: -122.453 Base-Backbone interact. energy: -0.217 local terms energy: -119.383438 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -387.100009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.100009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.100009 (E_RNA) where: Base-Base interactions energy: -270.470 where: short stacking energy: -107.714 Base-Backbone interact. energy: -0.067 local terms energy: -116.563583 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -115.204828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.204828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.204828 (E_RNA) where: Base-Base interactions energy: -36.102 where: short stacking energy: -30.868 Base-Backbone interact. energy: -0.185 local terms energy: -78.985809 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -106.632478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.632478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.632478 (E_RNA) where: Base-Base interactions energy: -34.040 where: short stacking energy: -26.540 Base-Backbone interact. energy: 2.011 local terms energy: -74.603492 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: 1.043 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -479.166718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.166718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.166718 (E_RNA) where: Base-Base interactions energy: -336.703 where: short stacking energy: -134.958 Base-Backbone interact. energy: -0.105 local terms energy: -142.889083 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -469.412817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.412817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.412817 (E_RNA) where: Base-Base interactions energy: -330.250 where: short stacking energy: -129.165 Base-Backbone interact. energy: -0.499 local terms energy: -138.663913 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -38.768 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: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -461.608999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.608999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.608999 (E_RNA) where: Base-Base interactions energy: -328.965 where: short stacking energy: -127.249 Base-Backbone interact. energy: -0.032 local terms energy: -132.611724 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -38.329 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -460.275382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.275382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.275382 (E_RNA) where: Base-Base interactions energy: -332.139 where: short stacking energy: -132.272 Base-Backbone interact. energy: -0.232 local terms energy: -129.300362 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -449.983195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.983195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.983195 (E_RNA) where: Base-Base interactions energy: -317.321 where: short stacking energy: -129.048 Base-Backbone interact. energy: -0.002 local terms energy: -132.660243 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -38.593 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: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -450.321652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.321652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.321652 (E_RNA) where: Base-Base interactions energy: -322.055 where: short stacking energy: -126.007 Base-Backbone interact. energy: -0.047 local terms energy: -128.219912 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -433.916434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.916434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.916434 (E_RNA) where: Base-Base interactions energy: -317.939 where: short stacking energy: -125.499 Base-Backbone interact. energy: -0.019 local terms energy: -115.958501 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -38.306 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -407.809725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.809725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.809725 (E_RNA) where: Base-Base interactions energy: -299.832 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.126 local terms energy: -108.038404 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -117.498273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.498273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.498273 (E_RNA) where: Base-Base interactions energy: -42.661 where: short stacking energy: -36.182 Base-Backbone interact. energy: -0.421 local terms energy: -74.416418 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -117.169037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.169037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.169037 (E_RNA) where: Base-Base interactions energy: -30.640 where: short stacking energy: -26.162 Base-Backbone interact. energy: -0.378 local terms energy: -86.151260 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -14.186 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: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -473.760690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.760690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.760690 (E_RNA) where: Base-Base interactions energy: -335.450 where: short stacking energy: -133.274 Base-Backbone interact. energy: -0.096 local terms energy: -138.214804 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -40.172 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -458.498267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.498267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.498267 (E_RNA) where: Base-Base interactions energy: -324.247 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.043 local terms energy: -134.207500 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -466.729689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.729689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.729689 (E_RNA) where: Base-Base interactions energy: -336.822 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.115 local terms energy: -129.792682 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -453.316529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.316529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.316529 (E_RNA) where: Base-Base interactions energy: -325.493 where: short stacking energy: -130.146 Base-Backbone interact. energy: 0.813 local terms energy: -128.799997 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -456.526909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.526909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.526909 (E_RNA) where: Base-Base interactions energy: -322.728 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.582 local terms energy: -135.453888 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -443.211377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.211377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.211377 (E_RNA) where: Base-Base interactions energy: -309.873 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.006 local terms energy: -133.332670 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -438.024397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.024397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.024397 (E_RNA) where: Base-Base interactions energy: -311.054 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.093 local terms energy: -127.086218 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -392.010574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.010574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.010574 (E_RNA) where: Base-Base interactions energy: -280.573 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.273 local terms energy: -111.164318 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -116.863747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.863747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.863747 (E_RNA) where: Base-Base interactions energy: -52.520 where: short stacking energy: -32.131 Base-Backbone interact. energy: -0.648 local terms energy: -63.695936 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: 8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -109.842293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.842293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.842293 (E_RNA) where: Base-Base interactions energy: -34.383 where: short stacking energy: -32.517 Base-Backbone interact. energy: -0.104 local terms energy: -76.296985 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -8.615 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: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -478.529279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.529279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.529279 (E_RNA) where: Base-Base interactions energy: -340.731 where: short stacking energy: -135.116 Base-Backbone interact. energy: -0.046 local terms energy: -137.752247 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -461.994134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.994134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.994134 (E_RNA) where: Base-Base interactions energy: -320.191 where: short stacking energy: -123.539 Base-Backbone interact. energy: -0.221 local terms energy: -141.582778 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -455.240015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.240015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.240015 (E_RNA) where: Base-Base interactions energy: -324.966 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.014 local terms energy: -130.260062 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -38.873 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: 171 Temperature: 1.050000 Total energy: -465.948373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.948373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.948373 (E_RNA) where: Base-Base interactions energy: -330.985 where: short stacking energy: -134.177 Base-Backbone interact. energy: -0.001 local terms energy: -135.784558 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -466.844606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.844606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.844606 (E_RNA) where: Base-Base interactions energy: -335.526 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.113 local terms energy: -131.205263 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -429.431132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.431132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.431132 (E_RNA) where: Base-Base interactions energy: -302.696 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.101 local terms energy: -126.633648 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -33.156 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: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -436.371250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.371250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.371250 (E_RNA) where: Base-Base interactions energy: -307.852 where: short stacking energy: -126.747 Base-Backbone interact. energy: -0.978 local terms energy: -127.541520 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -43.914 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -406.897937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.897937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.897937 (E_RNA) where: Base-Base interactions energy: -296.070 where: short stacking energy: -114.036 Base-Backbone interact. energy: -0.252 local terms energy: -110.575906 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -37.123 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: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -126.024322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.024322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.024322 (E_RNA) where: Base-Base interactions energy: -48.993 where: short stacking energy: -35.515 Base-Backbone interact. energy: 0.236 local terms energy: -77.267451 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -123.933062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.933062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.933062 (E_RNA) where: Base-Base interactions energy: -39.606 where: short stacking energy: -38.756 Base-Backbone interact. energy: -0.175 local terms energy: -84.152243 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -470.888638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.888638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.888638 (E_RNA) where: Base-Base interactions energy: -330.009 where: short stacking energy: -129.356 Base-Backbone interact. energy: -0.002 local terms energy: -140.877746 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -476.184979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.184979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.184979 (E_RNA) where: Base-Base interactions energy: -343.183 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.554 local terms energy: -132.448070 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -39.628 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -474.860407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.860407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.860407 (E_RNA) where: Base-Base interactions energy: -329.837 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.157 local terms energy: -145.522809 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -457.207439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.207439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.207439 (E_RNA) where: Base-Base interactions energy: -312.700 where: short stacking energy: -126.590 Base-Backbone interact. energy: -0.139 local terms energy: -144.368512 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -40.250 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: 172 Temperature: 1.100000 Total energy: -452.857348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.857348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.857348 (E_RNA) where: Base-Base interactions energy: -320.798 where: short stacking energy: -120.629 Base-Backbone interact. energy: -0.455 local terms energy: -131.604302 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -420.644915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.644915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.644915 (E_RNA) where: Base-Base interactions energy: -304.459 where: short stacking energy: -121.134 Base-Backbone interact. energy: -0.066 local terms energy: -116.119620 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -36.281 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -409.209201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.209201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.209201 (E_RNA) where: Base-Base interactions energy: -296.354 where: short stacking energy: -110.685 Base-Backbone interact. energy: -0.604 local terms energy: -112.717083 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -431.125575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.125575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.125575 (E_RNA) where: Base-Base interactions energy: -308.821 where: short stacking energy: -121.768 Base-Backbone interact. energy: 1.719 local terms energy: -124.024220 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -34.467 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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -120.057343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.057343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.057343 (E_RNA) where: Base-Base interactions energy: -31.925 where: short stacking energy: -26.649 Base-Backbone interact. energy: -0.334 local terms energy: -88.064733 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -17.560 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: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -128.521693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.521693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.521693 (E_RNA) where: Base-Base interactions energy: -47.709 where: short stacking energy: -41.195 Base-Backbone interact. energy: -0.683 local terms energy: -80.129531 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -2.347 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -483.498254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.498254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.498254 (E_RNA) where: Base-Base interactions energy: -342.709 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.002 local terms energy: -140.787056 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -482.409297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.409297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.409297 (E_RNA) where: Base-Base interactions energy: -344.873 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.020 local terms energy: -137.557756 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -464.861189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.861189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.861189 (E_RNA) where: Base-Base interactions energy: -326.949 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.013 local terms energy: -137.899817 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -39.221 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -460.906832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.906832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.906832 (E_RNA) where: Base-Base interactions energy: -315.596 where: short stacking energy: -125.912 Base-Backbone interact. energy: -0.003 local terms energy: -145.307555 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -444.232443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.232443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.232443 (E_RNA) where: Base-Base interactions energy: -314.263 where: short stacking energy: -117.032 Base-Backbone interact. energy: -0.057 local terms energy: -129.913237 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -430.688364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.688364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.688364 (E_RNA) where: Base-Base interactions energy: -307.789 where: short stacking energy: -117.521 Base-Backbone interact. energy: -0.004 local terms energy: -124.943114 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -446.848627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.848627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.848627 (E_RNA) where: Base-Base interactions energy: -317.397 where: short stacking energy: -128.914 Base-Backbone interact. energy: -0.003 local terms energy: -129.448498 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -437.625663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.625663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.625663 (E_RNA) where: Base-Base interactions energy: -305.111 where: short stacking energy: -119.366 Base-Backbone interact. energy: -0.247 local terms energy: -132.266916 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -109.554427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.554427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.554427 (E_RNA) where: Base-Base interactions energy: -38.587 where: short stacking energy: -21.387 Base-Backbone interact. energy: -0.063 local terms energy: -70.904854 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -15.634 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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -111.205685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.205685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.205685 (E_RNA) where: Base-Base interactions energy: -47.680 where: short stacking energy: -18.829 Base-Backbone interact. energy: -0.450 local terms energy: -63.076426 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: 11.245 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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -483.023315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.023315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.023315 (E_RNA) where: Base-Base interactions energy: -344.837 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.080 local terms energy: -138.347719 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -475.544180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.544180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.544180 (E_RNA) where: Base-Base interactions energy: -337.184 where: short stacking energy: -137.279 Base-Backbone interact. energy: -0.042 local terms energy: -138.318715 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -465.940878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.940878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.940878 (E_RNA) where: Base-Base interactions energy: -332.109 where: short stacking energy: -141.580 Base-Backbone interact. energy: -0.001 local terms energy: -134.173864 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -467.840951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.840951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.840951 (E_RNA) where: Base-Base interactions energy: -334.279 where: short stacking energy: -129.481 Base-Backbone interact. energy: -0.621 local terms energy: -132.941268 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -437.594696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.594696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.594696 (E_RNA) where: Base-Base interactions energy: -315.505 where: short stacking energy: -124.598 Base-Backbone interact. energy: -0.186 local terms energy: -121.903163 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -431.678514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.678514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.678514 (E_RNA) where: Base-Base interactions energy: -309.954 where: short stacking energy: -113.171 Base-Backbone interact. energy: -0.002 local terms energy: -121.722813 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -36.238 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: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -433.770690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.770690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.770690 (E_RNA) where: Base-Base interactions energy: -310.606 where: short stacking energy: -118.417 Base-Backbone interact. energy: -0.063 local terms energy: -123.101169 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -433.516553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.516553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.516553 (E_RNA) where: Base-Base interactions energy: -310.629 where: short stacking energy: -124.138 Base-Backbone interact. energy: -0.241 local terms energy: -122.647137 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -110.870517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.870517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.870517 (E_RNA) where: Base-Base interactions energy: -37.500 where: short stacking energy: -29.047 Base-Backbone interact. energy: 0.290 local terms energy: -73.688587 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: 2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -122.702888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.702888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.702888 (E_RNA) where: Base-Base interactions energy: -50.060 where: short stacking energy: -33.707 Base-Backbone interact. energy: -1.426 local terms energy: -71.217028 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -486.381141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.381141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.381141 (E_RNA) where: Base-Base interactions energy: -341.271 where: short stacking energy: -124.918 Base-Backbone interact. energy: -0.130 local terms energy: -144.980246 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -40.748 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -484.203136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.203136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.203136 (E_RNA) where: Base-Base interactions energy: -341.591 where: short stacking energy: -130.507 Base-Backbone interact. energy: -0.085 local terms energy: -142.526785 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -469.666748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.666748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.666748 (E_RNA) where: Base-Base interactions energy: -335.393 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.001 local terms energy: -134.287746 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -440.473983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.473983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.473983 (E_RNA) where: Base-Base interactions energy: -314.059 where: short stacking energy: -116.698 Base-Backbone interact. energy: -0.188 local terms energy: -126.534896 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -453.534565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.534565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.534565 (E_RNA) where: Base-Base interactions energy: -316.573 where: short stacking energy: -123.918 Base-Backbone interact. energy: -0.486 local terms energy: -136.475864 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -457.767624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.767624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.767624 (E_RNA) where: Base-Base interactions energy: -328.017 where: short stacking energy: -136.166 Base-Backbone interact. energy: -0.001 local terms energy: -129.749568 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -429.837989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.837989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.837989 (E_RNA) where: Base-Base interactions energy: -310.745 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.126 local terms energy: -118.967484 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -415.245337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.245337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.245337 (E_RNA) where: Base-Base interactions energy: -293.684 where: short stacking energy: -110.305 Base-Backbone interact. energy: -0.304 local terms energy: -121.497972 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -148.958219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.958219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.958219 (E_RNA) where: Base-Base interactions energy: -77.297 where: short stacking energy: -31.602 Base-Backbone interact. energy: 0.612 local terms energy: -72.876496 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: 7.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -109.482595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.482595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.482595 (E_RNA) where: Base-Base interactions energy: -42.447 where: short stacking energy: -42.447 Base-Backbone interact. energy: 1.231 local terms energy: -69.326563 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -491.171394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.171394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.171394 (E_RNA) where: Base-Base interactions energy: -346.553 where: short stacking energy: -136.013 Base-Backbone interact. energy: -0.131 local terms energy: -144.488176 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -481.674337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.674337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.674337 (E_RNA) where: Base-Base interactions energy: -341.624 where: short stacking energy: -133.051 Base-Backbone interact. energy: 0.236 local terms energy: -140.285514 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -37.693 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: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -449.442243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.442243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.442243 (E_RNA) where: Base-Base interactions energy: -325.127 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.266 local terms energy: -124.386908 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -462.785799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.785799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.785799 (E_RNA) where: Base-Base interactions energy: -330.006 where: short stacking energy: -138.844 Base-Backbone interact. energy: -0.049 local terms energy: -132.730976 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -452.993821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.993821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.993821 (E_RNA) where: Base-Base interactions energy: -327.489 where: short stacking energy: -128.299 Base-Backbone interact. energy: -0.588 local terms energy: -124.916714 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -462.132021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.132021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.132021 (E_RNA) where: Base-Base interactions energy: -329.142 where: short stacking energy: -134.796 Base-Backbone interact. energy: -0.043 local terms energy: -132.947665 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -43.196 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: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -430.643741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.643741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.643741 (E_RNA) where: Base-Base interactions energy: -309.792 where: short stacking energy: -119.639 Base-Backbone interact. energy: -0.222 local terms energy: -120.629888 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -30.468 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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -426.610683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.610683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.610683 (E_RNA) where: Base-Base interactions energy: -307.668 where: short stacking energy: -122.570 Base-Backbone interact. energy: 1.291 local terms energy: -120.232919 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -132.724078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.724078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.724078 (E_RNA) where: Base-Base interactions energy: -45.312 where: short stacking energy: -37.937 Base-Backbone interact. energy: -0.398 local terms energy: -87.704643 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -120.143651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.143651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.143651 (E_RNA) where: Base-Base interactions energy: -43.440 where: short stacking energy: -40.774 Base-Backbone interact. energy: -0.044 local terms energy: -78.809758 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: 2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -486.305791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.305791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.305791 (E_RNA) where: Base-Base interactions energy: -342.818 where: short stacking energy: -129.311 Base-Backbone interact. energy: 0.332 local terms energy: -144.590989 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -460.324743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.324743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.324743 (E_RNA) where: Base-Base interactions energy: -316.589 where: short stacking energy: -125.389 Base-Backbone interact. energy: -1.152 local terms energy: -143.333289 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -469.890774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.890774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.890774 (E_RNA) where: Base-Base interactions energy: -335.018 where: short stacking energy: -132.275 Base-Backbone interact. energy: -0.176 local terms energy: -134.696821 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -463.931959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.931959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.931959 (E_RNA) where: Base-Base interactions energy: -322.072 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.002 local terms energy: -141.857379 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -461.903389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.903389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.903389 (E_RNA) where: Base-Base interactions energy: -325.181 where: short stacking energy: -128.070 Base-Backbone interact. energy: -0.001 local terms energy: -136.721751 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -441.864654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.864654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.864654 (E_RNA) where: Base-Base interactions energy: -308.423 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.126 local terms energy: -133.316007 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -37.773 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -440.534756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.534756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.534756 (E_RNA) where: Base-Base interactions energy: -315.094 where: short stacking energy: -128.703 Base-Backbone interact. energy: -1.136 local terms energy: -125.068450 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -429.590890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.590890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.590890 (E_RNA) where: Base-Base interactions energy: -313.045 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.305 local terms energy: -116.604132 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -134.176236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.176236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.176236 (E_RNA) where: Base-Base interactions energy: -60.797 where: short stacking energy: -50.536 Base-Backbone interact. energy: -0.122 local terms energy: -73.641018 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -9.584 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: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -111.397969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.397969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.397969 (E_RNA) where: Base-Base interactions energy: -43.727 where: short stacking energy: -20.094 Base-Backbone interact. energy: -0.820 local terms energy: -67.492133 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: 7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -484.224173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.224173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.224173 (E_RNA) where: Base-Base interactions energy: -345.423 where: short stacking energy: -129.257 Base-Backbone interact. energy: -0.215 local terms energy: -138.715390 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -478.901033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.901033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.901033 (E_RNA) where: Base-Base interactions energy: -342.491 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.148 local terms energy: -137.096407 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -462.732735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.732735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.732735 (E_RNA) where: Base-Base interactions energy: -327.763 where: short stacking energy: -128.629 Base-Backbone interact. energy: -0.087 local terms energy: -134.882827 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -36.686 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: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -457.370274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.370274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.370274 (E_RNA) where: Base-Base interactions energy: -325.885 where: short stacking energy: -131.013 Base-Backbone interact. energy: -0.156 local terms energy: -131.718696 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -441.020195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.020195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.020195 (E_RNA) where: Base-Base interactions energy: -319.946 where: short stacking energy: -124.682 Base-Backbone interact. energy: -0.061 local terms energy: -121.013635 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -446.475537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.475537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.475537 (E_RNA) where: Base-Base interactions energy: -311.310 where: short stacking energy: -121.016 Base-Backbone interact. energy: -0.023 local terms energy: -135.142433 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -40.509 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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -387.735688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.735688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.735688 (E_RNA) where: Base-Base interactions energy: -275.364 where: short stacking energy: -101.756 Base-Backbone interact. energy: -0.358 local terms energy: -112.013409 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -422.851000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.851000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.851000 (E_RNA) where: Base-Base interactions energy: -300.830 where: short stacking energy: -111.151 Base-Backbone interact. energy: -0.131 local terms energy: -121.946604 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -117.767452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.767452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.767452 (E_RNA) where: Base-Base interactions energy: -31.803 where: short stacking energy: -27.169 Base-Backbone interact. energy: -0.414 local terms energy: -85.550485 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -108.186977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.186977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.186977 (E_RNA) where: Base-Base interactions energy: -34.509 where: short stacking energy: -31.268 Base-Backbone interact. energy: -2.422 local terms energy: -71.255882 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -483.448586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.448586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.448586 (E_RNA) where: Base-Base interactions energy: -354.382 where: short stacking energy: -138.913 Base-Backbone interact. energy: -0.027 local terms energy: -129.085088 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -473.621633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.621633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.621633 (E_RNA) where: Base-Base interactions energy: -330.015 where: short stacking energy: -138.609 Base-Backbone interact. energy: -0.000 local terms energy: -143.605798 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -43.626 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: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -468.599921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.599921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.599921 (E_RNA) where: Base-Base interactions energy: -332.148 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.008 local terms energy: -136.811673 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -444.426837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.426837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.426837 (E_RNA) where: Base-Base interactions energy: -317.295 where: short stacking energy: -124.086 Base-Backbone interact. energy: -0.043 local terms energy: -127.088610 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -37.838 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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -457.034839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.034839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.034839 (E_RNA) where: Base-Base interactions energy: -324.985 where: short stacking energy: -137.978 Base-Backbone interact. energy: -0.009 local terms energy: -133.915755 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -407.975799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.975799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.975799 (E_RNA) where: Base-Base interactions energy: -281.602 where: short stacking energy: -107.959 Base-Backbone interact. energy: -0.268 local terms energy: -126.105758 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -441.444151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.444151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.444151 (E_RNA) where: Base-Base interactions energy: -316.119 where: short stacking energy: -126.121 Base-Backbone interact. energy: -0.001 local terms energy: -125.324283 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -38.143 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: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -394.091985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.091985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.091985 (E_RNA) where: Base-Base interactions energy: -283.724 where: short stacking energy: -113.208 Base-Backbone interact. energy: -0.155 local terms energy: -110.212752 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -28.516 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: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -124.309335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.309335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.309335 (E_RNA) where: Base-Base interactions energy: -45.417 where: short stacking energy: -36.017 Base-Backbone interact. energy: -0.307 local terms energy: -78.584755 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -15.662 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -114.359518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.359518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.359518 (E_RNA) where: Base-Base interactions energy: -40.140 where: short stacking energy: -26.343 Base-Backbone interact. energy: 3.392 local terms energy: -77.611730 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -474.573970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.573970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.573970 (E_RNA) where: Base-Base interactions energy: -336.787 where: short stacking energy: -136.934 Base-Backbone interact. energy: -0.002 local terms energy: -139.124769 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -471.486407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.486407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.486407 (E_RNA) where: Base-Base interactions energy: -342.351 where: short stacking energy: -133.169 Base-Backbone interact. energy: -0.076 local terms energy: -129.059222 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -460.372439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.372439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.372439 (E_RNA) where: Base-Base interactions energy: -320.726 where: short stacking energy: -123.021 Base-Backbone interact. energy: -0.011 local terms energy: -139.635469 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -41.667 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -461.294032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.294032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.294032 (E_RNA) where: Base-Base interactions energy: -320.608 where: short stacking energy: -125.944 Base-Backbone interact. energy: -0.076 local terms energy: -140.610115 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -457.352816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.352816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.352816 (E_RNA) where: Base-Base interactions energy: -318.167 where: short stacking energy: -124.958 Base-Backbone interact. energy: -0.002 local terms energy: -139.221205 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -423.474668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.474668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.474668 (E_RNA) where: Base-Base interactions energy: -294.619 where: short stacking energy: -118.161 Base-Backbone interact. energy: 0.036 local terms energy: -128.891489 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -39.163 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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -403.436834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.436834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.436834 (E_RNA) where: Base-Base interactions energy: -286.060 where: short stacking energy: -118.522 Base-Backbone interact. energy: 0.039 local terms energy: -117.571207 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -421.675103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.675103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.675103 (E_RNA) where: Base-Base interactions energy: -307.717 where: short stacking energy: -118.484 Base-Backbone interact. energy: -0.099 local terms energy: -115.211923 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -124.837576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.837576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.837576 (E_RNA) where: Base-Base interactions energy: -47.922 where: short stacking energy: -41.902 Base-Backbone interact. energy: -0.464 local terms energy: -77.328353 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -120.394030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.394030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.394030 (E_RNA) where: Base-Base interactions energy: -39.768 where: short stacking energy: -31.235 Base-Backbone interact. energy: -0.077 local terms energy: -80.549012 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -473.694796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.694796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.694796 (E_RNA) where: Base-Base interactions energy: -330.619 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.001 local terms energy: -143.751218 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -468.977534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.977534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.977534 (E_RNA) where: Base-Base interactions energy: -330.638 where: short stacking energy: -133.533 Base-Backbone interact. energy: -0.197 local terms energy: -138.141586 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -37.527 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: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -466.949787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.949787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.949787 (E_RNA) where: Base-Base interactions energy: -325.422 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.002 local terms energy: -141.526368 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -39.042 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: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -468.400928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.400928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.400928 (E_RNA) where: Base-Base interactions energy: -323.366 where: short stacking energy: -130.716 Base-Backbone interact. energy: -0.002 local terms energy: -145.033160 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -449.473858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.473858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.473858 (E_RNA) where: Base-Base interactions energy: -323.331 where: short stacking energy: -129.556 Base-Backbone interact. energy: 0.244 local terms energy: -128.392608 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -424.922141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.922141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.922141 (E_RNA) where: Base-Base interactions energy: -298.918 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.199 local terms energy: -125.805072 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -397.917454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.917454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.917454 (E_RNA) where: Base-Base interactions energy: -275.079 where: short stacking energy: -110.491 Base-Backbone interact. energy: -0.029 local terms energy: -122.809324 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -404.378403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.378403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.378403 (E_RNA) where: Base-Base interactions energy: -296.352 where: short stacking energy: -113.792 Base-Backbone interact. energy: 1.155 local terms energy: -109.180896 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -115.739034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.739034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.739034 (E_RNA) where: Base-Base interactions energy: -42.019 where: short stacking energy: -29.770 Base-Backbone interact. energy: -0.907 local terms energy: -72.812289 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -4.016 tors. eta vs tors. theta energy: -3.582 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: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -110.751026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.751026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.751026 (E_RNA) where: Base-Base interactions energy: -32.976 where: short stacking energy: -24.343 Base-Backbone interact. energy: -0.842 local terms energy: -76.933159 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: 1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -462.754326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.754326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.754326 (E_RNA) where: Base-Base interactions energy: -337.690 where: short stacking energy: -131.860 Base-Backbone interact. energy: 0.140 local terms energy: -125.203899 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -39.919 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -479.949293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.949293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.949293 (E_RNA) where: Base-Base interactions energy: -328.439 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.004 local terms energy: -151.505542 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -474.085702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.085702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.085702 (E_RNA) where: Base-Base interactions energy: -330.558 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.001 local terms energy: -143.627142 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -454.857096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.857096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.857096 (E_RNA) where: Base-Base interactions energy: -321.912 where: short stacking energy: -131.595 Base-Backbone interact. energy: -0.001 local terms energy: -132.944964 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -38.053 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -434.078006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.078006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.078006 (E_RNA) where: Base-Base interactions energy: -306.748 where: short stacking energy: -122.846 Base-Backbone interact. energy: 0.439 local terms energy: -127.769540 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -460.977678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.977678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.977678 (E_RNA) where: Base-Base interactions energy: -338.129 where: short stacking energy: -129.343 Base-Backbone interact. energy: -0.065 local terms energy: -122.783604 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -40.150 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -394.161580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.161580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.161580 (E_RNA) where: Base-Base interactions energy: -277.691 where: short stacking energy: -110.821 Base-Backbone interact. energy: 0.419 local terms energy: -117.256821 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -428.008265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.008265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.008265 (E_RNA) where: Base-Base interactions energy: -298.345 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.003 local terms energy: -129.659919 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -121.249631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.249631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.249631 (E_RNA) where: Base-Base interactions energy: -51.430 where: short stacking energy: -31.068 Base-Backbone interact. energy: -0.462 local terms energy: -69.358042 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -122.630610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.630610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.630610 (E_RNA) where: Base-Base interactions energy: -48.936 where: short stacking energy: -24.339 Base-Backbone interact. energy: 2.130 local terms energy: -75.824612 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: 1.781 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: 183 Temperature: 0.900000 Total energy: -481.197365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.197365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.197365 (E_RNA) where: Base-Base interactions energy: -344.141 where: short stacking energy: -132.211 Base-Backbone interact. energy: -1.005 local terms energy: -137.436750 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -469.429160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.429160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.429160 (E_RNA) where: Base-Base interactions energy: -327.596 where: short stacking energy: -129.537 Base-Backbone interact. energy: -0.645 local terms energy: -142.893343 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -462.589019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.589019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.589019 (E_RNA) where: Base-Base interactions energy: -319.291 where: short stacking energy: -129.882 Base-Backbone interact. energy: -0.010 local terms energy: -143.383481 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -462.061059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.061059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.061059 (E_RNA) where: Base-Base interactions energy: -324.430 where: short stacking energy: -131.495 Base-Backbone interact. energy: -0.000 local terms energy: -137.630603 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -439.316587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.316587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.316587 (E_RNA) where: Base-Base interactions energy: -309.469 where: short stacking energy: -121.938 Base-Backbone interact. energy: 0.265 local terms energy: -130.112627 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -433.272057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.272057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.272057 (E_RNA) where: Base-Base interactions energy: -303.338 where: short stacking energy: -119.790 Base-Backbone interact. energy: -0.003 local terms energy: -129.930665 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -370.453215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.453215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.453215 (E_RNA) where: Base-Base interactions energy: -258.656 where: short stacking energy: -97.753 Base-Backbone interact. energy: -0.001 local terms energy: -111.795783 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -431.523498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.523498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.523498 (E_RNA) where: Base-Base interactions energy: -310.274 where: short stacking energy: -119.868 Base-Backbone interact. energy: 1.869 local terms energy: -123.118366 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -118.606043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.606043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.606043 (E_RNA) where: Base-Base interactions energy: -46.185 where: short stacking energy: -24.544 Base-Backbone interact. energy: 0.213 local terms energy: -72.634507 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -126.864181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.864181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.864181 (E_RNA) where: Base-Base interactions energy: -38.137 where: short stacking energy: -38.131 Base-Backbone interact. energy: -0.330 local terms energy: -88.397487 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -8.421 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -478.027295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.027295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.027295 (E_RNA) where: Base-Base interactions energy: -339.918 where: short stacking energy: -131.999 Base-Backbone interact. energy: -0.093 local terms energy: -138.016602 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -39.432 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: 184 Temperature: 0.950000 Total energy: -472.538234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.538234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.538234 (E_RNA) where: Base-Base interactions energy: -338.168 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.081 local terms energy: -134.289223 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -466.406254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.406254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.406254 (E_RNA) where: Base-Base interactions energy: -328.498 where: short stacking energy: -131.989 Base-Backbone interact. energy: -0.023 local terms energy: -137.885471 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -460.165560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.165560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.165560 (E_RNA) where: Base-Base interactions energy: -332.599 where: short stacking energy: -132.979 Base-Backbone interact. energy: -0.000 local terms energy: -127.874790 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -442.072553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.072553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.072553 (E_RNA) where: Base-Base interactions energy: -323.917 where: short stacking energy: -122.239 Base-Backbone interact. energy: -0.012 local terms energy: -118.143324 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -37.153 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: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -420.211683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.211683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.211683 (E_RNA) where: Base-Base interactions energy: -303.079 where: short stacking energy: -120.998 Base-Backbone interact. energy: -0.093 local terms energy: -117.075068 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -417.719364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.719364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.719364 (E_RNA) where: Base-Base interactions energy: -300.860 where: short stacking energy: -111.970 Base-Backbone interact. energy: -0.011 local terms energy: -116.848541 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -376.640064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.640064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.640064 (E_RNA) where: Base-Base interactions energy: -264.570 where: short stacking energy: -112.159 Base-Backbone interact. energy: -0.095 local terms energy: -111.975958 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -123.020006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.020006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.020006 (E_RNA) where: Base-Base interactions energy: -47.190 where: short stacking energy: -29.305 Base-Backbone interact. energy: -0.495 local terms energy: -75.334375 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -113.069954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.069954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.069954 (E_RNA) where: Base-Base interactions energy: -39.844 where: short stacking energy: -33.539 Base-Backbone interact. energy: -0.500 local terms energy: -73.877402 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: 3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -479.109296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.109296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.109296 (E_RNA) where: Base-Base interactions energy: -338.534 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.296 local terms energy: -140.591262 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -468.099435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.099435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.099435 (E_RNA) where: Base-Base interactions energy: -327.794 where: short stacking energy: -127.564 Base-Backbone interact. energy: 0.733 local terms energy: -141.038210 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -457.546454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.546454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.546454 (E_RNA) where: Base-Base interactions energy: -326.538 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.155 local terms energy: -130.853858 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -459.560208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.560208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.560208 (E_RNA) where: Base-Base interactions energy: -323.881 where: short stacking energy: -132.134 Base-Backbone interact. energy: -0.004 local terms energy: -135.674743 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -41.417 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: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -450.066919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.066919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.066919 (E_RNA) where: Base-Base interactions energy: -322.632 where: short stacking energy: -133.387 Base-Backbone interact. energy: -0.003 local terms energy: -127.431787 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -428.061453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.061453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.061453 (E_RNA) where: Base-Base interactions energy: -307.695 where: short stacking energy: -118.450 Base-Backbone interact. energy: -0.021 local terms energy: -120.345138 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -36.219 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: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -433.779923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.779923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.779923 (E_RNA) where: Base-Base interactions energy: -313.506 where: short stacking energy: -115.545 Base-Backbone interact. energy: 1.560 local terms energy: -121.834741 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -381.883891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.883891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.883891 (E_RNA) where: Base-Base interactions energy: -266.226 where: short stacking energy: -99.495 Base-Backbone interact. energy: -0.149 local terms energy: -115.509100 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -115.169153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.169153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.169153 (E_RNA) where: Base-Base interactions energy: -42.464 where: short stacking energy: -28.930 Base-Backbone interact. energy: 2.784 local terms energy: -75.489456 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: 0.628 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: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -108.630232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.630232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.630232 (E_RNA) where: Base-Base interactions energy: -40.008 where: short stacking energy: -33.111 Base-Backbone interact. energy: -0.280 local terms energy: -68.342385 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: 2.042 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: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -475.723796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.723796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.723796 (E_RNA) where: Base-Base interactions energy: -330.836 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.000 local terms energy: -144.887329 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -470.078298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.078298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.078298 (E_RNA) where: Base-Base interactions energy: -330.063 where: short stacking energy: -142.347 Base-Backbone interact. energy: 0.155 local terms energy: -140.169924 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -457.603718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.603718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.603718 (E_RNA) where: Base-Base interactions energy: -314.914 where: short stacking energy: -126.868 Base-Backbone interact. energy: -0.003 local terms energy: -142.686574 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -39.325 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: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -451.436238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.436238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.436238 (E_RNA) where: Base-Base interactions energy: -324.013 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.002 local terms energy: -127.421688 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -41.333 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: 186 Temperature: 1.100000 Total energy: -437.911399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.911399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.911399 (E_RNA) where: Base-Base interactions energy: -314.992 where: short stacking energy: -120.633 Base-Backbone interact. energy: 0.431 local terms energy: -123.350684 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -443.991431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.991431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.991431 (E_RNA) where: Base-Base interactions energy: -309.476 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.004 local terms energy: -134.511895 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -429.284735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.284735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.284735 (E_RNA) where: Base-Base interactions energy: -302.606 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.213 local terms energy: -126.882412 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -339.954465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.954465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.954465 (E_RNA) where: Base-Base interactions energy: -233.899 where: short stacking energy: -93.422 Base-Backbone interact. energy: -0.128 local terms energy: -105.926516 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -114.465239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.465239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.465239 (E_RNA) where: Base-Base interactions energy: -41.678 where: short stacking energy: -10.343 Base-Backbone interact. energy: -0.328 local terms energy: -72.459473 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: 1.100 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -106.049486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.049486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.049486 (E_RNA) where: Base-Base interactions energy: -44.516 where: short stacking energy: -31.594 Base-Backbone interact. energy: -1.088 local terms energy: -60.446195 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -3.896 tors. eta vs tors. theta energy: 1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -485.855115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.855115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.855115 (E_RNA) where: Base-Base interactions energy: -334.071 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.536 local terms energy: -151.248358 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -483.669364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.669364 (E_RNA) where: Base-Base interactions energy: -343.136 where: short stacking energy: -145.412 Base-Backbone interact. energy: 0.879 local terms energy: -141.455919 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -455.711637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.711637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.711637 (E_RNA) where: Base-Base interactions energy: -324.603 where: short stacking energy: -131.437 Base-Backbone interact. energy: 0.444 local terms energy: -131.736573 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -449.283547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.283547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.283547 (E_RNA) where: Base-Base interactions energy: -317.260 where: short stacking energy: -123.030 Base-Backbone interact. energy: -0.001 local terms energy: -132.963220 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -436.511109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.511109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.511109 (E_RNA) where: Base-Base interactions energy: -314.263 where: short stacking energy: -120.948 Base-Backbone interact. energy: -0.177 local terms energy: -122.071841 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -441.859881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.859881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.859881 (E_RNA) where: Base-Base interactions energy: -314.116 where: short stacking energy: -127.352 Base-Backbone interact. energy: -0.057 local terms energy: -127.687023 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -38.859 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -428.137649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.137649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.137649 (E_RNA) where: Base-Base interactions energy: -304.219 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.465 local terms energy: -124.557658 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -397.913179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.913179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.913179 (E_RNA) where: Base-Base interactions energy: -283.356 where: short stacking energy: -111.779 Base-Backbone interact. energy: -0.067 local terms energy: -114.490030 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -134.998243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.998243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.998243 (E_RNA) where: Base-Base interactions energy: -50.057 where: short stacking energy: -38.250 Base-Backbone interact. energy: -0.390 local terms energy: -84.551178 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -1.442 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: 187 Temperature: 1.350000 Total energy: -127.724613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.724613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.724613 (E_RNA) where: Base-Base interactions energy: -60.236 where: short stacking energy: -46.442 Base-Backbone interact. energy: -0.316 local terms energy: -67.438433 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -472.562997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.562997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.562997 (E_RNA) where: Base-Base interactions energy: -328.451 where: short stacking energy: -130.442 Base-Backbone interact. energy: -1.182 local terms energy: -142.996498 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -473.133910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.133910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.133910 (E_RNA) where: Base-Base interactions energy: -337.284 where: short stacking energy: -128.344 Base-Backbone interact. energy: -0.191 local terms energy: -135.658840 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -462.684398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.684398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.684398 (E_RNA) where: Base-Base interactions energy: -326.998 where: short stacking energy: -132.428 Base-Backbone interact. energy: -0.011 local terms energy: -135.675589 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -447.457539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.457539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.457539 (E_RNA) where: Base-Base interactions energy: -310.884 where: short stacking energy: -128.866 Base-Backbone interact. energy: -0.009 local terms energy: -136.564766 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -438.975546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.975546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.975546 (E_RNA) where: Base-Base interactions energy: -303.790 where: short stacking energy: -121.434 Base-Backbone interact. energy: -0.334 local terms energy: -134.851021 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -441.493557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.493557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.493557 (E_RNA) where: Base-Base interactions energy: -317.563 where: short stacking energy: -124.144 Base-Backbone interact. energy: -0.094 local terms energy: -123.835908 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -429.277959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.277959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.277959 (E_RNA) where: Base-Base interactions energy: -299.209 where: short stacking energy: -120.623 Base-Backbone interact. energy: -0.011 local terms energy: -130.188917 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -383.263948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.263948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.263948 (E_RNA) where: Base-Base interactions energy: -276.839 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.146 local terms energy: -106.278789 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -114.279612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.279612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.279612 (E_RNA) where: Base-Base interactions energy: -29.602 where: short stacking energy: -26.972 Base-Backbone interact. energy: -0.026 local terms energy: -84.652179 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: 1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -109.956465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.956465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.956465 (E_RNA) where: Base-Base interactions energy: -35.916 where: short stacking energy: -29.228 Base-Backbone interact. energy: -0.689 local terms energy: -73.587981 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: 2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -476.672539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.672539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.672539 (E_RNA) where: Base-Base interactions energy: -334.095 where: short stacking energy: -133.568 Base-Backbone interact. energy: -0.162 local terms energy: -143.910147 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -463.536088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.536088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.536088 (E_RNA) where: Base-Base interactions energy: -324.259 where: short stacking energy: -135.233 Base-Backbone interact. energy: 0.017 local terms energy: -139.360498 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -462.411212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.411212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.411212 (E_RNA) where: Base-Base interactions energy: -319.889 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.036 local terms energy: -143.395824 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -458.079641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.079641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.079641 (E_RNA) where: Base-Base interactions energy: -326.369 where: short stacking energy: -126.532 Base-Backbone interact. energy: -0.044 local terms energy: -133.276206 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -435.910357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.910357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.910357 (E_RNA) where: Base-Base interactions energy: -316.206 where: short stacking energy: -126.600 Base-Backbone interact. energy: -0.010 local terms energy: -119.694301 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -35.098 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: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -425.543142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.543142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.543142 (E_RNA) where: Base-Base interactions energy: -305.281 where: short stacking energy: -118.811 Base-Backbone interact. energy: 0.712 local terms energy: -120.973909 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -36.499 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: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -428.080041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.080041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.080041 (E_RNA) where: Base-Base interactions energy: -311.889 where: short stacking energy: -120.014 Base-Backbone interact. energy: -1.275 local terms energy: -114.916346 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -386.254450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.254450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.254450 (E_RNA) where: Base-Base interactions energy: -271.925 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.030 local terms energy: -114.300260 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -34.042 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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -108.228921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.228921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.228921 (E_RNA) where: Base-Base interactions energy: -31.862 where: short stacking energy: -23.995 Base-Backbone interact. energy: 0.459 local terms energy: -76.825478 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -9.224 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: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -106.491268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.491268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.491268 (E_RNA) where: Base-Base interactions energy: -34.312 where: short stacking energy: -22.397 Base-Backbone interact. energy: -0.315 local terms energy: -71.863774 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -5.213 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: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -487.762700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.762700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.762700 (E_RNA) where: Base-Base interactions energy: -340.466 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.010 local terms energy: -148.409284 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -476.534018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.534018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.534018 (E_RNA) where: Base-Base interactions energy: -346.622 where: short stacking energy: -130.922 Base-Backbone interact. energy: -0.016 local terms energy: -130.202954 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -455.979842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.979842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.979842 (E_RNA) where: Base-Base interactions energy: -325.430 where: short stacking energy: -133.740 Base-Backbone interact. energy: -0.067 local terms energy: -131.328935 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -454.694943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.694943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.694943 (E_RNA) where: Base-Base interactions energy: -324.178 where: short stacking energy: -124.080 Base-Backbone interact. energy: -0.211 local terms energy: -130.306180 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -443.409855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.409855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.409855 (E_RNA) where: Base-Base interactions energy: -319.703 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.044 local terms energy: -123.663112 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -434.317470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.317470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.317470 (E_RNA) where: Base-Base interactions energy: -313.052 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.071 local terms energy: -121.193774 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -34.670 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -439.201656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.201656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.201656 (E_RNA) where: Base-Base interactions energy: -313.426 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.068 local terms energy: -126.447433 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -384.287810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.287810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.287810 (E_RNA) where: Base-Base interactions energy: -287.418 where: short stacking energy: -109.354 Base-Backbone interact. energy: 0.309 local terms energy: -97.568520 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -10.289 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -112.590612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.590612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.590612 (E_RNA) where: Base-Base interactions energy: -35.928 where: short stacking energy: -24.619 Base-Backbone interact. energy: -1.295 local terms energy: -75.367477 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -114.953597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.953597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.953597 (E_RNA) where: Base-Base interactions energy: -24.867 where: short stacking energy: -24.867 Base-Backbone interact. energy: -0.086 local terms energy: -90.000229 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -487.959275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.959275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.959275 (E_RNA) where: Base-Base interactions energy: -342.787 where: short stacking energy: -135.634 Base-Backbone interact. energy: -0.002 local terms energy: -145.170544 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -42.434 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: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -472.274007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.274007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.274007 (E_RNA) where: Base-Base interactions energy: -330.782 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.165 local terms energy: -141.500766 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -475.045714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.045714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.045714 (E_RNA) where: Base-Base interactions energy: -339.193 where: short stacking energy: -127.739 Base-Backbone interact. energy: -0.041 local terms energy: -135.812084 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -460.616918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.616918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.616918 (E_RNA) where: Base-Base interactions energy: -324.527 where: short stacking energy: -125.241 Base-Backbone interact. energy: -0.003 local terms energy: -136.086404 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -441.858035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.858035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.858035 (E_RNA) where: Base-Base interactions energy: -306.922 where: short stacking energy: -122.041 Base-Backbone interact. energy: -0.395 local terms energy: -134.641052 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -457.643645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.643645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.643645 (E_RNA) where: Base-Base interactions energy: -318.697 where: short stacking energy: -129.876 Base-Backbone interact. energy: -0.088 local terms energy: -139.363904 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -437.574798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.574798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.574798 (E_RNA) where: Base-Base interactions energy: -317.341 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.001 local terms energy: -125.536148 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -430.723122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.723122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.723122 (E_RNA) where: Base-Base interactions energy: -308.445 where: short stacking energy: -127.826 Base-Backbone interact. energy: -0.299 local terms energy: -121.978806 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.731 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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -120.507327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.507327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.507327 (E_RNA) where: Base-Base interactions energy: -50.418 where: short stacking energy: -45.972 Base-Backbone interact. energy: -1.614 local terms energy: -68.476154 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -6.753 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -124.063027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.063027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.063027 (E_RNA) where: Base-Base interactions energy: -55.592 where: short stacking energy: -22.111 Base-Backbone interact. energy: -2.096 local terms energy: -66.375110 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: 3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -489.041774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.041774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.041774 (E_RNA) where: Base-Base interactions energy: -340.529 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.000 local terms energy: -148.512338 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -469.362881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.362881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.362881 (E_RNA) where: Base-Base interactions energy: -335.367 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.241 local terms energy: -133.755072 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -44.767 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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -460.958662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.958662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.958662 (E_RNA) where: Base-Base interactions energy: -321.791 where: short stacking energy: -120.437 Base-Backbone interact. energy: -0.002 local terms energy: -139.164900 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -35.892 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: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -451.622003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.622003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.622003 (E_RNA) where: Base-Base interactions energy: -316.522 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.000 local terms energy: -138.159968 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -445.636382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.636382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.636382 (E_RNA) where: Base-Base interactions energy: -315.969 where: short stacking energy: -117.472 Base-Backbone interact. energy: 0.849 local terms energy: -130.551409 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -442.230367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.230367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.230367 (E_RNA) where: Base-Base interactions energy: -322.887 where: short stacking energy: -127.441 Base-Backbone interact. energy: -0.711 local terms energy: -118.852282 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -435.129352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.129352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.129352 (E_RNA) where: Base-Base interactions energy: -305.303 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.018 local terms energy: -129.808447 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -38.073 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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -426.117959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.117959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.117959 (E_RNA) where: Base-Base interactions energy: -302.897 where: short stacking energy: -116.797 Base-Backbone interact. energy: -0.005 local terms energy: -123.649324 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -113.747053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.747053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.747053 (E_RNA) where: Base-Base interactions energy: -40.395 where: short stacking energy: -30.102 Base-Backbone interact. energy: -1.452 local terms energy: -71.900106 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -114.739997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.739997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.739997 (E_RNA) where: Base-Base interactions energy: -38.661 where: short stacking energy: -25.593 Base-Backbone interact. energy: 0.641 local terms energy: -76.719590 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: 7.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -485.022611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.022611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.022611 (E_RNA) where: Base-Base interactions energy: -336.059 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.100 local terms energy: -148.863557 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -41.296 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: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -481.728913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.728913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.728913 (E_RNA) where: Base-Base interactions energy: -342.091 where: short stacking energy: -136.485 Base-Backbone interact. energy: -0.168 local terms energy: -139.470297 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -475.241315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.241315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.241315 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -139.063 Base-Backbone interact. energy: -0.608 local terms energy: -137.299911 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -44.006 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: 193 Temperature: 1.050000 Total energy: -464.089802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.089802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.089802 (E_RNA) where: Base-Base interactions energy: -333.246 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.033 local terms energy: -130.810616 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -41.877 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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -460.378590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.378590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.378590 (E_RNA) where: Base-Base interactions energy: -324.930 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.014 local terms energy: -135.434644 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -443.742676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.742676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.742676 (E_RNA) where: Base-Base interactions energy: -307.322 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.036 local terms energy: -136.384712 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -36.434 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -440.895883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.895883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.895883 (E_RNA) where: Base-Base interactions energy: -316.057 where: short stacking energy: -125.366 Base-Backbone interact. energy: 1.811 local terms energy: -127.250177 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -427.223159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.223159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.223159 (E_RNA) where: Base-Base interactions energy: -320.838 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.007 local terms energy: -106.378523 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -36.770 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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -133.423342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.423342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.423342 (E_RNA) where: Base-Base interactions energy: -56.053 where: short stacking energy: -40.910 Base-Backbone interact. energy: -0.423 local terms energy: -76.947494 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -3.678 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: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -152.631426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.631426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.631426 (E_RNA) where: Base-Base interactions energy: -59.711 where: short stacking energy: -41.868 Base-Backbone interact. energy: -0.235 local terms energy: -92.684806 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -9.413 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: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -490.948854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.948854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948854 (E_RNA) where: Base-Base interactions energy: -348.055 where: short stacking energy: -145.254 Base-Backbone interact. energy: -0.001 local terms energy: -143.556605 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -472.806690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.806690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.806690 (E_RNA) where: Base-Base interactions energy: -332.992 where: short stacking energy: -126.595 Base-Backbone interact. energy: -0.122 local terms energy: -139.692805 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -461.718120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.718120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.718120 (E_RNA) where: Base-Base interactions energy: -326.692 where: short stacking energy: -130.678 Base-Backbone interact. energy: -0.333 local terms energy: -134.692548 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -457.357933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.357933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.357933 (E_RNA) where: Base-Base interactions energy: -318.914 where: short stacking energy: -131.479 Base-Backbone interact. energy: -0.070 local terms energy: -138.373754 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -437.211206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.211206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.211206 (E_RNA) where: Base-Base interactions energy: -310.186 where: short stacking energy: -109.887 Base-Backbone interact. energy: -0.018 local terms energy: -127.007236 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -448.040739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.040739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.040739 (E_RNA) where: Base-Base interactions energy: -321.575 where: short stacking energy: -128.165 Base-Backbone interact. energy: -0.000 local terms energy: -126.717375 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -420.503768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.503768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.503768 (E_RNA) where: Base-Base interactions energy: -304.991 where: short stacking energy: -115.527 Base-Backbone interact. energy: -0.315 local terms energy: -115.198276 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -413.799991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.799991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.799991 (E_RNA) where: Base-Base interactions energy: -307.063 where: short stacking energy: -116.539 Base-Backbone interact. energy: -0.066 local terms energy: -106.670365 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -33.027 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: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -131.277021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.277021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.277021 (E_RNA) where: Base-Base interactions energy: -41.380 where: short stacking energy: -39.610 Base-Backbone interact. energy: -0.332 local terms energy: -89.565683 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -117.283978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.283978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.283978 (E_RNA) where: Base-Base interactions energy: -39.170 where: short stacking energy: -25.548 Base-Backbone interact. energy: -0.065 local terms energy: -78.384684 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -14.220 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: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -468.055470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.055470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.055470 (E_RNA) where: Base-Base interactions energy: -335.952 where: short stacking energy: -136.435 Base-Backbone interact. energy: -0.001 local terms energy: -132.591040 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -473.034401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.034401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.034401 (E_RNA) where: Base-Base interactions energy: -328.550 where: short stacking energy: -127.713 Base-Backbone interact. energy: -0.368 local terms energy: -144.115877 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -478.096905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.096905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.096905 (E_RNA) where: Base-Base interactions energy: -342.754 where: short stacking energy: -140.696 Base-Backbone interact. energy: -0.016 local terms energy: -135.327191 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.504 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -455.385937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.385937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.385937 (E_RNA) where: Base-Base interactions energy: -328.353 where: short stacking energy: -125.878 Base-Backbone interact. energy: -0.131 local terms energy: -128.202231 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -443.677781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.677781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.677781 (E_RNA) where: Base-Base interactions energy: -320.867 where: short stacking energy: -127.662 Base-Backbone interact. energy: -0.414 local terms energy: -122.396481 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -39.563 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: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -451.224783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.224783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.224783 (E_RNA) where: Base-Base interactions energy: -315.055 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.007 local terms energy: -138.637681 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -432.665853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.665853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.665853 (E_RNA) where: Base-Base interactions energy: -309.709 where: short stacking energy: -122.087 Base-Backbone interact. energy: -0.008 local terms energy: -122.948693 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -33.593 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: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -409.665080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.665080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.665080 (E_RNA) where: Base-Base interactions energy: -304.554 where: short stacking energy: -113.366 Base-Backbone interact. energy: -0.593 local terms energy: -105.943913 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -114.644907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.644907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.644907 (E_RNA) where: Base-Base interactions energy: -46.726 where: short stacking energy: -34.691 Base-Backbone interact. energy: -0.536 local terms energy: -67.383265 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: 7.527 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: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -115.851530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.851530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.851530 (E_RNA) where: Base-Base interactions energy: -43.606 where: short stacking energy: -27.662 Base-Backbone interact. energy: -0.286 local terms energy: -71.959708 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: 3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -475.059625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.059625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.059625 (E_RNA) where: Base-Base interactions energy: -335.999 where: short stacking energy: -137.318 Base-Backbone interact. energy: -0.001 local terms energy: -139.059307 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -40.621 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -468.680328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.680328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.680328 (E_RNA) where: Base-Base interactions energy: -325.624 where: short stacking energy: -127.403 Base-Backbone interact. energy: 0.013 local terms energy: -143.069107 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -455.776324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.776324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.776324 (E_RNA) where: Base-Base interactions energy: -320.198 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.060 local terms energy: -135.794078 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -455.858505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.858505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.858505 (E_RNA) where: Base-Base interactions energy: -320.584 where: short stacking energy: -123.595 Base-Backbone interact. energy: -0.157 local terms energy: -136.249420 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -451.357818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.357818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.357818 (E_RNA) where: Base-Base interactions energy: -314.941 where: short stacking energy: -126.869 Base-Backbone interact. energy: -0.172 local terms energy: -137.592433 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -431.592133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.592133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.592133 (E_RNA) where: Base-Base interactions energy: -307.834 where: short stacking energy: -121.987 Base-Backbone interact. energy: 0.146 local terms energy: -123.904109 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -418.561861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.561861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.561861 (E_RNA) where: Base-Base interactions energy: -300.186 where: short stacking energy: -114.194 Base-Backbone interact. energy: -0.010 local terms energy: -118.366185 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -416.893981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.893981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.893981 (E_RNA) where: Base-Base interactions energy: -297.151 where: short stacking energy: -112.006 Base-Backbone interact. energy: -0.009 local terms energy: -119.734270 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -32.707 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: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -111.684409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.684409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.684409 (E_RNA) where: Base-Base interactions energy: -35.577 where: short stacking energy: -31.173 Base-Backbone interact. energy: -0.514 local terms energy: -75.592597 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: 3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -121.779498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.779498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.779498 (E_RNA) where: Base-Base interactions energy: -47.899 where: short stacking energy: -32.467 Base-Backbone interact. energy: -0.260 local terms energy: -73.620140 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: 1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -476.826416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.826416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.826416 (E_RNA) where: Base-Base interactions energy: -335.299 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.001 local terms energy: -141.526138 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -41.364 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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -470.849423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.849423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.849423 (E_RNA) where: Base-Base interactions energy: -332.587 where: short stacking energy: -131.847 Base-Backbone interact. energy: -0.118 local terms energy: -139.913821 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -463.634011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.634011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.634011 (E_RNA) where: Base-Base interactions energy: -323.059 where: short stacking energy: -129.753 Base-Backbone interact. energy: -0.098 local terms energy: -140.974892 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -461.055113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.055113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.055113 (E_RNA) where: Base-Base interactions energy: -325.425 where: short stacking energy: -131.658 Base-Backbone interact. energy: -0.011 local terms energy: -135.619791 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -43.406 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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -438.300285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.300285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.300285 (E_RNA) where: Base-Base interactions energy: -300.013 where: short stacking energy: -115.021 Base-Backbone interact. energy: -0.224 local terms energy: -139.018325 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -421.856409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.856409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.856409 (E_RNA) where: Base-Base interactions energy: -297.623 where: short stacking energy: -120.446 Base-Backbone interact. energy: -0.041 local terms energy: -124.192502 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -37.971 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -398.683740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.683740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.683740 (E_RNA) where: Base-Base interactions energy: -275.916 where: short stacking energy: -105.388 Base-Backbone interact. energy: -0.083 local terms energy: -123.058338 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -420.047677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.047677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.047677 (E_RNA) where: Base-Base interactions energy: -309.802 where: short stacking energy: -119.235 Base-Backbone interact. energy: -0.021 local terms energy: -110.660314 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -122.964690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.964690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.964690 (E_RNA) where: Base-Base interactions energy: -49.280 where: short stacking energy: -23.439 Base-Backbone interact. energy: -0.896 local terms energy: -72.787938 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: 7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -113.925725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.925725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.925725 (E_RNA) where: Base-Base interactions energy: -49.789 where: short stacking energy: -36.835 Base-Backbone interact. energy: 2.803 local terms energy: -66.939686 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -483.683206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.683206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.683206 (E_RNA) where: Base-Base interactions energy: -346.962 where: short stacking energy: -135.267 Base-Backbone interact. energy: -0.014 local terms energy: -136.707647 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -40.804 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -477.419836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.419836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.419836 (E_RNA) where: Base-Base interactions energy: -337.830 where: short stacking energy: -141.016 Base-Backbone interact. energy: -0.002 local terms energy: -140.292575 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -473.799107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.799107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.799107 (E_RNA) where: Base-Base interactions energy: -338.085 where: short stacking energy: -124.530 Base-Backbone interact. energy: -0.197 local terms energy: -135.520270 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -455.691559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.691559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.691559 (E_RNA) where: Base-Base interactions energy: -324.459 where: short stacking energy: -120.779 Base-Backbone interact. energy: -0.029 local terms energy: -131.203491 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -463.422824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.422824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.422824 (E_RNA) where: Base-Base interactions energy: -315.179 where: short stacking energy: -118.646 Base-Backbone interact. energy: 0.147 local terms energy: -149.659929 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -432.612149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.612149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.612149 (E_RNA) where: Base-Base interactions energy: -304.198 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.398 local terms energy: -128.015666 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -37.219 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: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -428.844504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.844504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.844504 (E_RNA) where: Base-Base interactions energy: -308.211 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.007 local terms energy: -120.626907 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -36.852 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: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -427.333724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.333724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.333724 (E_RNA) where: Base-Base interactions energy: -302.102 where: short stacking energy: -125.352 Base-Backbone interact. energy: -0.238 local terms energy: -127.506911 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -116.971317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.971317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.971317 (E_RNA) where: Base-Base interactions energy: -45.694 where: short stacking energy: -34.907 Base-Backbone interact. energy: 0.314 local terms energy: -71.591398 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -108.412137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.412137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.412137 (E_RNA) where: Base-Base interactions energy: -32.812 where: short stacking energy: -20.582 Base-Backbone interact. energy: -0.321 local terms energy: -76.152935 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -12.748 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: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -466.596451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.596451 (E_RNA) where: Base-Base interactions energy: -337.200 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.233 local terms energy: -129.943026 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -474.027583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.027583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.027583 (E_RNA) where: Base-Base interactions energy: -340.898 where: short stacking energy: -129.201 Base-Backbone interact. energy: -0.088 local terms energy: -133.041438 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -465.370935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.370935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.370935 (E_RNA) where: Base-Base interactions energy: -333.617 where: short stacking energy: -137.579 Base-Backbone interact. energy: -0.598 local terms energy: -131.155866 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -449.645855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.645855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.645855 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -133.883 Base-Backbone interact. energy: 0.207 local terms energy: -136.672083 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -441.196790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.196790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.196790 (E_RNA) where: Base-Base interactions energy: -323.719 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.736 local terms energy: -116.741736 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -42.892 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: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -429.347746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.347746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.347746 (E_RNA) where: Base-Base interactions energy: -315.439 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.211 local terms energy: -113.697882 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -433.681385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.681385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.681385 (E_RNA) where: Base-Base interactions energy: -311.252 where: short stacking energy: -124.125 Base-Backbone interact. energy: -0.002 local terms energy: -122.427305 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -37.995 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: 199 Temperature: 1.250000 Total energy: -403.617935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.617935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.617935 (E_RNA) where: Base-Base interactions energy: -297.978 where: short stacking energy: -108.975 Base-Backbone interact. energy: -0.271 local terms energy: -109.307621 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.940 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -129.932631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.932631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.932631 (E_RNA) where: Base-Base interactions energy: -46.304 where: short stacking energy: -37.035 Base-Backbone interact. energy: 0.611 local terms energy: -84.239582 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -17.847 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: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -112.735513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.735513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.735513 (E_RNA) where: Base-Base interactions energy: -53.658 where: short stacking energy: -35.515 Base-Backbone interact. energy: 1.198 local terms energy: -61.624847 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -476.328018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.328018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.328018 (E_RNA) where: Base-Base interactions energy: -334.096 where: short stacking energy: -132.399 Base-Backbone interact. energy: -0.261 local terms energy: -141.970923 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -478.612734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.612734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.612734 (E_RNA) where: Base-Base interactions energy: -335.229 where: short stacking energy: -128.440 Base-Backbone interact. energy: -0.414 local terms energy: -142.969296 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -42.246 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -480.358273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.358273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.358273 (E_RNA) where: Base-Base interactions energy: -343.385 where: short stacking energy: -134.143 Base-Backbone interact. energy: -0.183 local terms energy: -136.790252 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -41.138 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: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -457.031817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.031817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.031817 (E_RNA) where: Base-Base interactions energy: -325.056 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.004 local terms energy: -132.392745 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -450.942072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.942072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.942072 (E_RNA) where: Base-Base interactions energy: -320.876 where: short stacking energy: -121.455 Base-Backbone interact. energy: -0.074 local terms energy: -129.992144 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -34.669 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -434.467851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.467851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.467851 (E_RNA) where: Base-Base interactions energy: -316.831 where: short stacking energy: -126.496 Base-Backbone interact. energy: -0.097 local terms energy: -117.539658 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -428.211157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.211157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.211157 (E_RNA) where: Base-Base interactions energy: -309.320 where: short stacking energy: -122.446 Base-Backbone interact. energy: -0.004 local terms energy: -118.887334 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -424.715722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.715722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.715722 (E_RNA) where: Base-Base interactions energy: -300.072 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.032 local terms energy: -124.611889 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -113.592135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.592135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.592135 (E_RNA) where: Base-Base interactions energy: -38.643 where: short stacking energy: -24.768 Base-Backbone interact. energy: -0.825 local terms energy: -74.817886 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -15.433 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: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -128.014792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.014792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.014792 (E_RNA) where: Base-Base interactions energy: -50.108 where: short stacking energy: -49.357 Base-Backbone interact. energy: -0.216 local terms energy: -77.691009 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -9.628 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: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -476.119478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.119478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.119478 (E_RNA) where: Base-Base interactions energy: -343.428 where: short stacking energy: -137.965 Base-Backbone interact. energy: -0.002 local terms energy: -135.167533 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -478.579921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.579921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.579921 (E_RNA) where: Base-Base interactions energy: -335.224 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.212 local terms energy: -143.144244 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -481.173918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.173918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.173918 (E_RNA) where: Base-Base interactions energy: -344.633 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.019 local terms energy: -136.522037 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -460.314943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.314943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.314943 (E_RNA) where: Base-Base interactions energy: -327.077 where: short stacking energy: -124.672 Base-Backbone interact. energy: -0.004 local terms energy: -133.233288 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -454.596358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.596358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.596358 (E_RNA) where: Base-Base interactions energy: -324.398 where: short stacking energy: -122.711 Base-Backbone interact. energy: 1.801 local terms energy: -131.999111 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -432.508250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.508250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.508250 (E_RNA) where: Base-Base interactions energy: -317.423 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.004 local terms energy: -115.081366 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -409.542926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.542926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.542926 (E_RNA) where: Base-Base interactions energy: -301.180 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.221 local terms energy: -108.141854 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -30.162 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: 201 Temperature: 1.250000 Total energy: -404.215414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.215414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.215414 (E_RNA) where: Base-Base interactions energy: -286.771 where: short stacking energy: -109.605 Base-Backbone interact. energy: 0.656 local terms energy: -118.100202 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -34.878 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: 201 Temperature: 1.300000 Total energy: -118.327824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.327824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.327824 (E_RNA) where: Base-Base interactions energy: -54.267 where: short stacking energy: -28.665 Base-Backbone interact. energy: 0.683 local terms energy: -64.743906 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -112.938307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.938307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.938307 (E_RNA) where: Base-Base interactions energy: -36.766 where: short stacking energy: -33.266 Base-Backbone interact. energy: -0.233 local terms energy: -75.939745 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -473.393436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.393436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.393436 (E_RNA) where: Base-Base interactions energy: -335.058 where: short stacking energy: -133.927 Base-Backbone interact. energy: -0.004 local terms energy: -138.331334 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -465.926286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.926286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.926286 (E_RNA) where: Base-Base interactions energy: -324.793 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.013 local terms energy: -141.147034 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -470.807792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.807792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.807792 (E_RNA) where: Base-Base interactions energy: -342.521 where: short stacking energy: -131.079 Base-Backbone interact. energy: 0.997 local terms energy: -129.284125 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -42.863 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: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -459.802513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.802513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.802513 (E_RNA) where: Base-Base interactions energy: -321.127 where: short stacking energy: -124.198 Base-Backbone interact. energy: -0.625 local terms energy: -138.050508 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -430.000757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.000757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.000757 (E_RNA) where: Base-Base interactions energy: -310.946 where: short stacking energy: -120.973 Base-Backbone interact. energy: 0.912 local terms energy: -119.966571 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -441.126537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.126537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.126537 (E_RNA) where: Base-Base interactions energy: -320.530 where: short stacking energy: -124.327 Base-Backbone interact. energy: -0.006 local terms energy: -120.590372 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -36.139 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: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -436.227594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.227594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.227594 (E_RNA) where: Base-Base interactions energy: -314.716 where: short stacking energy: -120.429 Base-Backbone interact. energy: -0.244 local terms energy: -121.267910 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -422.104706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.104706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.104706 (E_RNA) where: Base-Base interactions energy: -295.868 where: short stacking energy: -117.594 Base-Backbone interact. energy: 0.331 local terms energy: -127.226242 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -109.747163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.747163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.747163 (E_RNA) where: Base-Base interactions energy: -32.891 where: short stacking energy: -25.520 Base-Backbone interact. energy: 0.979 local terms energy: -80.799457 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: 1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -109.793854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.793854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.793854 (E_RNA) where: Base-Base interactions energy: -34.626 where: short stacking energy: -33.088 Base-Backbone interact. energy: -0.834 local terms energy: -74.333699 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -467.989450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.989450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.989450 (E_RNA) where: Base-Base interactions energy: -329.878 where: short stacking energy: -138.021 Base-Backbone interact. energy: -0.934 local terms energy: -137.594141 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -469.022607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.022607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.022607 (E_RNA) where: Base-Base interactions energy: -333.082 where: short stacking energy: -126.462 Base-Backbone interact. energy: 0.708 local terms energy: -136.648631 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -38.364 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -475.202237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.202237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.202237 (E_RNA) where: Base-Base interactions energy: -336.074 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.001 local terms energy: -139.239459 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -447.373819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.373819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.373819 (E_RNA) where: Base-Base interactions energy: -314.953 where: short stacking energy: -117.665 Base-Backbone interact. energy: -0.008 local terms energy: -132.412124 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -37.666 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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -457.381375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.381375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.381375 (E_RNA) where: Base-Base interactions energy: -322.954 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.644 local terms energy: -133.783287 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -438.374144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.374144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.374144 (E_RNA) where: Base-Base interactions energy: -313.183 where: short stacking energy: -122.651 Base-Backbone interact. energy: -0.042 local terms energy: -126.936694 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -431.064597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.064597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.064597 (E_RNA) where: Base-Base interactions energy: -300.549 where: short stacking energy: -114.906 Base-Backbone interact. energy: -0.005 local terms energy: -130.511211 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -432.420362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.420362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.420362 (E_RNA) where: Base-Base interactions energy: -304.687 where: short stacking energy: -123.115 Base-Backbone interact. energy: -0.219 local terms energy: -129.966263 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -173.597747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.597747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.597747 (E_RNA) where: Base-Base interactions energy: -96.840 where: short stacking energy: -46.492 Base-Backbone interact. energy: -0.355 local terms energy: -77.002530 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -112.213658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.213658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.213658 (E_RNA) where: Base-Base interactions energy: -43.736 where: short stacking energy: -29.101 Base-Backbone interact. energy: -0.275 local terms energy: -68.202794 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -14.101 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -469.678613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.678613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.678613 (E_RNA) where: Base-Base interactions energy: -320.122 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.140 local terms energy: -149.416580 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -475.418780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.418780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.418780 (E_RNA) where: Base-Base interactions energy: -334.268 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.063 local terms energy: -143.160835 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -476.594658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.594658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.594658 (E_RNA) where: Base-Base interactions energy: -345.205 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.123 local terms energy: -131.998953 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -440.526970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.526970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.526970 (E_RNA) where: Base-Base interactions energy: -309.095 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.042 local terms energy: -131.959749 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -444.752224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.752224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.752224 (E_RNA) where: Base-Base interactions energy: -315.331 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.295 local terms energy: -129.126128 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -36.759 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: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -454.025316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.025316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.025316 (E_RNA) where: Base-Base interactions energy: -323.060 where: short stacking energy: -123.631 Base-Backbone interact. energy: -0.123 local terms energy: -130.842542 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -444.744848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.744848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.744848 (E_RNA) where: Base-Base interactions energy: -312.217 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.003 local terms energy: -132.923573 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -435.750318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.750318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.750318 (E_RNA) where: Base-Base interactions energy: -317.658 where: short stacking energy: -119.017 Base-Backbone interact. energy: -0.015 local terms energy: -119.879544 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -164.817133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.817133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.817133 (E_RNA) where: Base-Base interactions energy: -91.051 where: short stacking energy: -38.167 Base-Backbone interact. energy: 0.595 local terms energy: -74.770104 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -118.632226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.632226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.632226 (E_RNA) where: Base-Base interactions energy: -45.650 where: short stacking energy: -28.566 Base-Backbone interact. energy: 2.995 local terms energy: -75.976849 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -15.290 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -471.834435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.834435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.834435 (E_RNA) where: Base-Base interactions energy: -338.027 where: short stacking energy: -125.879 Base-Backbone interact. energy: 0.002 local terms energy: -134.556582 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -475.051197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.051197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.051197 (E_RNA) where: Base-Base interactions energy: -334.934 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.973 local terms energy: -139.689617 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -463.324518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.324518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.324518 (E_RNA) where: Base-Base interactions energy: -331.352 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.386 local terms energy: -132.346179 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -462.826853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.826853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.826853 (E_RNA) where: Base-Base interactions energy: -321.942 where: short stacking energy: -125.526 Base-Backbone interact. energy: -0.179 local terms energy: -140.705176 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -447.024142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.024142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.024142 (E_RNA) where: Base-Base interactions energy: -317.565 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.005 local terms energy: -129.454126 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -452.119175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.119175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.119175 (E_RNA) where: Base-Base interactions energy: -322.519 where: short stacking energy: -125.037 Base-Backbone interact. energy: -0.069 local terms energy: -129.531465 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -437.570824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.570824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.570824 (E_RNA) where: Base-Base interactions energy: -316.576 where: short stacking energy: -123.002 Base-Backbone interact. energy: -0.162 local terms energy: -120.833302 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -435.169328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.169328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.169328 (E_RNA) where: Base-Base interactions energy: -303.824 where: short stacking energy: -114.700 Base-Backbone interact. energy: -0.323 local terms energy: -131.021998 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -175.013787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.013787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.013787 (E_RNA) where: Base-Base interactions energy: -83.247 where: short stacking energy: -37.660 Base-Backbone interact. energy: -0.387 local terms energy: -91.379854 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -7.060 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: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -109.586472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.586472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.586472 (E_RNA) where: Base-Base interactions energy: -37.432 where: short stacking energy: -25.557 Base-Backbone interact. energy: 0.325 local terms energy: -72.684437 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -490.784281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.784281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.784281 (E_RNA) where: Base-Base interactions energy: -345.635 where: short stacking energy: -131.326 Base-Backbone interact. energy: -1.030 local terms energy: -144.118824 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -43.316 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: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -474.036533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.036533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.036533 (E_RNA) where: Base-Base interactions energy: -341.525 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.064 local terms energy: -134.341846 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -453.463568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.463568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.463568 (E_RNA) where: Base-Base interactions energy: -319.756 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.020 local terms energy: -134.077886 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -459.722681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.722681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.722681 (E_RNA) where: Base-Base interactions energy: -330.437 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.004 local terms energy: -130.926692 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -435.923878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.923878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.923878 (E_RNA) where: Base-Base interactions energy: -301.026 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.109 local terms energy: -135.430677 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -445.092608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.092608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.092608 (E_RNA) where: Base-Base interactions energy: -313.688 where: short stacking energy: -128.274 Base-Backbone interact. energy: -0.122 local terms energy: -131.282677 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -442.672587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.672587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.672587 (E_RNA) where: Base-Base interactions energy: -316.804 where: short stacking energy: -124.780 Base-Backbone interact. energy: -0.001 local terms energy: -125.867891 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -430.607399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.607399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.607399 (E_RNA) where: Base-Base interactions energy: -308.028 where: short stacking energy: -131.638 Base-Backbone interact. energy: -0.002 local terms energy: -122.593788 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -111.691125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.691125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.691125 (E_RNA) where: Base-Base interactions energy: -29.428 where: short stacking energy: -25.898 Base-Backbone interact. energy: -0.466 local terms energy: -81.796554 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -16.978 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: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -175.730369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.730369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.730369 (E_RNA) where: Base-Base interactions energy: -93.221 where: short stacking energy: -43.234 Base-Backbone interact. energy: -0.506 local terms energy: -82.003124 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -496.953342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.953342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.953342 (E_RNA) where: Base-Base interactions energy: -355.582 where: short stacking energy: -135.994 Base-Backbone interact. energy: -0.133 local terms energy: -141.238546 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -464.713933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.713933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.713933 (E_RNA) where: Base-Base interactions energy: -321.597 where: short stacking energy: -130.783 Base-Backbone interact. energy: -0.681 local terms energy: -142.435661 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -465.822726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.822726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.822726 (E_RNA) where: Base-Base interactions energy: -331.888 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.007 local terms energy: -133.928378 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -469.110812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.110812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.110812 (E_RNA) where: Base-Base interactions energy: -331.526 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.001 local terms energy: -137.584327 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -438.352236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.352236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.352236 (E_RNA) where: Base-Base interactions energy: -304.957 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.090 local terms energy: -133.305243 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -34.928 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: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -449.625735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.625735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.625735 (E_RNA) where: Base-Base interactions energy: -314.282 where: short stacking energy: -124.343 Base-Backbone interact. energy: -0.023 local terms energy: -135.320651 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -416.056145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.056145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.056145 (E_RNA) where: Base-Base interactions energy: -287.113 where: short stacking energy: -109.594 Base-Backbone interact. energy: -0.166 local terms energy: -128.777697 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -32.165 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: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -430.885886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.885886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.885886 (E_RNA) where: Base-Base interactions energy: -308.482 where: short stacking energy: -123.771 Base-Backbone interact. energy: -0.046 local terms energy: -122.357585 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -124.687557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.687557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.687557 (E_RNA) where: Base-Base interactions energy: -54.670 where: short stacking energy: -44.655 Base-Backbone interact. energy: -0.023 local terms energy: -70.227358 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: 1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -187.634886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.634886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.634886 (E_RNA) where: Base-Base interactions energy: -96.749 where: short stacking energy: -32.250 Base-Backbone interact. energy: -0.134 local terms energy: -92.255272 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -486.719389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.719389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.719389 (E_RNA) where: Base-Base interactions energy: -342.870 where: short stacking energy: -134.931 Base-Backbone interact. energy: -0.341 local terms energy: -143.912734 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -459.559995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.559995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.559995 (E_RNA) where: Base-Base interactions energy: -330.182 where: short stacking energy: -126.814 Base-Backbone interact. energy: 0.407 local terms energy: -132.287117 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -463.397287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.397287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.397287 (E_RNA) where: Base-Base interactions energy: -337.411 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.121 local terms energy: -127.272723 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -448.904661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.904661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.904661 (E_RNA) where: Base-Base interactions energy: -312.428 where: short stacking energy: -117.846 Base-Backbone interact. energy: -0.011 local terms energy: -137.319877 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -435.074586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.074586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.074586 (E_RNA) where: Base-Base interactions energy: -316.166 where: short stacking energy: -121.668 Base-Backbone interact. energy: -0.383 local terms energy: -118.525581 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -447.708522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.708522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.708522 (E_RNA) where: Base-Base interactions energy: -315.336 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.123 local terms energy: -132.249351 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -35.237 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -432.997835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.997835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.997835 (E_RNA) where: Base-Base interactions energy: -313.476 where: short stacking energy: -118.925 Base-Backbone interact. energy: -0.090 local terms energy: -119.677538 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -428.230478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.230478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.230478 (E_RNA) where: Base-Base interactions energy: -316.323 where: short stacking energy: -125.219 Base-Backbone interact. energy: -0.009 local terms energy: -111.898370 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -38.964 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -260.250395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.250395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.250395 (E_RNA) where: Base-Base interactions energy: -164.924 where: short stacking energy: -69.119 Base-Backbone interact. energy: -1.021 local terms energy: -94.305407 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -9.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -114.637772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.637772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.637772 (E_RNA) where: Base-Base interactions energy: -35.106 where: short stacking energy: -18.347 Base-Backbone interact. energy: -0.707 local terms energy: -78.824596 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: 6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -490.647577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.647577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.647577 (E_RNA) where: Base-Base interactions energy: -347.654 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.097 local terms energy: -142.896008 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -474.328301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.328301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.328301 (E_RNA) where: Base-Base interactions energy: -324.618 where: short stacking energy: -136.758 Base-Backbone interact. energy: -0.026 local terms energy: -149.683771 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -43.196 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -467.157108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.157108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.157108 (E_RNA) where: Base-Base interactions energy: -340.319 where: short stacking energy: -125.244 Base-Backbone interact. energy: -0.094 local terms energy: -126.744387 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -455.623976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.623976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.623976 (E_RNA) where: Base-Base interactions energy: -323.604 where: short stacking energy: -128.525 Base-Backbone interact. energy: 0.074 local terms energy: -132.270404 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -452.431378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.431378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.431378 (E_RNA) where: Base-Base interactions energy: -321.452 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.055 local terms energy: -131.037652 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -439.281963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.281963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.281963 (E_RNA) where: Base-Base interactions energy: -322.185 where: short stacking energy: -127.828 Base-Backbone interact. energy: -0.595 local terms energy: -118.177870 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -433.034672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.034672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.034672 (E_RNA) where: Base-Base interactions energy: -311.765 where: short stacking energy: -123.631 Base-Backbone interact. energy: -0.004 local terms energy: -121.265008 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -436.566600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.566600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.566600 (E_RNA) where: Base-Base interactions energy: -313.858 where: short stacking energy: -121.318 Base-Backbone interact. energy: -0.006 local terms energy: -122.703133 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -40.996 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -282.457208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.457208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.457208 (E_RNA) where: Base-Base interactions energy: -186.822 where: short stacking energy: -77.577 Base-Backbone interact. energy: 0.436 local terms energy: -96.070953 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -111.925093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.925093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.925093 (E_RNA) where: Base-Base interactions energy: -40.294 where: short stacking energy: -39.465 Base-Backbone interact. energy: -0.245 local terms energy: -71.385276 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -488.146074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.146074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.146074 (E_RNA) where: Base-Base interactions energy: -344.361 where: short stacking energy: -132.828 Base-Backbone interact. energy: -0.020 local terms energy: -143.765676 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -461.600815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.600815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.600815 (E_RNA) where: Base-Base interactions energy: -327.271 where: short stacking energy: -132.649 Base-Backbone interact. energy: -0.034 local terms energy: -134.838520 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -451.251572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.251572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.251572 (E_RNA) where: Base-Base interactions energy: -322.688 where: short stacking energy: -125.747 Base-Backbone interact. energy: 0.179 local terms energy: -128.742338 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -35.098 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: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -466.165484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.165484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.165484 (E_RNA) where: Base-Base interactions energy: -331.375 where: short stacking energy: -133.997 Base-Backbone interact. energy: -0.011 local terms energy: -135.636968 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -453.640014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.640014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.640014 (E_RNA) where: Base-Base interactions energy: -322.491 where: short stacking energy: -126.388 Base-Backbone interact. energy: -0.250 local terms energy: -132.043749 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -437.458588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.458588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.458588 (E_RNA) where: Base-Base interactions energy: -304.624 where: short stacking energy: -127.382 Base-Backbone interact. energy: -0.005 local terms energy: -133.614642 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -441.308746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.308746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.308746 (E_RNA) where: Base-Base interactions energy: -314.063 where: short stacking energy: -120.838 Base-Backbone interact. energy: -0.575 local terms energy: -126.671323 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -424.054666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.054666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.054666 (E_RNA) where: Base-Base interactions energy: -302.860 where: short stacking energy: -118.517 Base-Backbone interact. energy: -0.127 local terms energy: -121.067313 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -326.458527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.458527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.458527 (E_RNA) where: Base-Base interactions energy: -222.063 where: short stacking energy: -86.404 Base-Backbone interact. energy: -0.616 local terms energy: -103.780301 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -113.079501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.079501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.079501 (E_RNA) where: Base-Base interactions energy: -44.824 where: short stacking energy: -38.998 Base-Backbone interact. energy: -0.088 local terms energy: -68.575177 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -489.585346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.585346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.585346 (E_RNA) where: Base-Base interactions energy: -347.655 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.136 local terms energy: -141.794652 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -465.705119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.705119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.705119 (E_RNA) where: Base-Base interactions energy: -328.506 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.170 local terms energy: -137.029130 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -38.719 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -448.457829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.457829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.457829 (E_RNA) where: Base-Base interactions energy: -319.731 where: short stacking energy: -126.689 Base-Backbone interact. energy: -0.176 local terms energy: -128.550954 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -456.022133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.022133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.022133 (E_RNA) where: Base-Base interactions energy: -326.660 where: short stacking energy: -131.913 Base-Backbone interact. energy: -0.044 local terms energy: -129.724707 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -464.878670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.878670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.878670 (E_RNA) where: Base-Base interactions energy: -330.250 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.788 local terms energy: -133.840538 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -452.141922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.141922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.141922 (E_RNA) where: Base-Base interactions energy: -317.170 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.074 local terms energy: -134.897249 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -40.408 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: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -427.299096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.299096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.299096 (E_RNA) where: Base-Base interactions energy: -297.341 where: short stacking energy: -117.512 Base-Backbone interact. energy: -0.051 local terms energy: -129.907131 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -421.620677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.620677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.620677 (E_RNA) where: Base-Base interactions energy: -287.978 where: short stacking energy: -110.246 Base-Backbone interact. energy: -0.051 local terms energy: -133.591164 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -381.165392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.165392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.165392 (E_RNA) where: Base-Base interactions energy: -272.879 where: short stacking energy: -112.492 Base-Backbone interact. energy: -0.110 local terms energy: -108.176753 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -29.221 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: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -104.716021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.716021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.716021 (E_RNA) where: Base-Base interactions energy: -29.268 where: short stacking energy: -25.132 Base-Backbone interact. energy: -0.354 local terms energy: -75.094595 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -15.318 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -483.564918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.564918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.564918 (E_RNA) where: Base-Base interactions energy: -347.786 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.043 local terms energy: -135.736711 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -38.427 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -475.893482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.893482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.893482 (E_RNA) where: Base-Base interactions energy: -347.332 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.209 local terms energy: -128.352839 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -38.261 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -467.194550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.194550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.194550 (E_RNA) where: Base-Base interactions energy: -332.118 where: short stacking energy: -127.435 Base-Backbone interact. energy: -0.014 local terms energy: -135.685721 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -433.231795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.231795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.231795 (E_RNA) where: Base-Base interactions energy: -309.046 where: short stacking energy: -113.244 Base-Backbone interact. energy: -0.316 local terms energy: -123.869429 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -38.884 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: 212 Temperature: 1.100000 Total energy: -461.698586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.698586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.698586 (E_RNA) where: Base-Base interactions energy: -325.683 where: short stacking energy: -128.220 Base-Backbone interact. energy: -0.003 local terms energy: -136.011907 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -42.367 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: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -448.874486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.874486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.874486 (E_RNA) where: Base-Base interactions energy: -319.023 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.071 local terms energy: -129.780352 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -40.706 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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -434.720494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.720494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.720494 (E_RNA) where: Base-Base interactions energy: -307.743 where: short stacking energy: -118.581 Base-Backbone interact. energy: -0.355 local terms energy: -126.622675 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -431.897009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.897009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.897009 (E_RNA) where: Base-Base interactions energy: -313.773 where: short stacking energy: -121.170 Base-Backbone interact. energy: 1.393 local terms energy: -120.449436 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -383.343782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.343782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.343782 (E_RNA) where: Base-Base interactions energy: -262.452 where: short stacking energy: -107.706 Base-Backbone interact. energy: -0.071 local terms energy: -121.012073 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -104.415325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.415325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.415325 (E_RNA) where: Base-Base interactions energy: -38.482 where: short stacking energy: -25.948 Base-Backbone interact. energy: 0.892 local terms energy: -66.826117 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: 2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -491.323399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.323399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.323399 (E_RNA) where: Base-Base interactions energy: -342.615 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.000 local terms energy: -148.708131 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -43.330 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -482.145662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.145662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.145662 (E_RNA) where: Base-Base interactions energy: -343.540 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.118 local terms energy: -138.487454 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -463.717888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.717888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.717888 (E_RNA) where: Base-Base interactions energy: -325.387 where: short stacking energy: -133.767 Base-Backbone interact. energy: -0.293 local terms energy: -138.038474 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -440.277785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.277785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.277785 (E_RNA) where: Base-Base interactions energy: -309.269 where: short stacking energy: -124.614 Base-Backbone interact. energy: -0.037 local terms energy: -131.025307 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -449.714260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.714260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.714260 (E_RNA) where: Base-Base interactions energy: -322.466 where: short stacking energy: -127.522 Base-Backbone interact. energy: 0.504 local terms energy: -127.923594 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -441.790368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.790368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.790368 (E_RNA) where: Base-Base interactions energy: -319.191 where: short stacking energy: -126.193 Base-Backbone interact. energy: -0.490 local terms energy: -122.109570 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -426.653610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.653610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.653610 (E_RNA) where: Base-Base interactions energy: -297.654 where: short stacking energy: -120.482 Base-Backbone interact. energy: 1.424 local terms energy: -130.424133 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -41.287 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -430.272680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.272680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.272680 (E_RNA) where: Base-Base interactions energy: -308.887 where: short stacking energy: -118.407 Base-Backbone interact. energy: -0.001 local terms energy: -121.384576 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -36.781 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: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -364.098065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.098065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.098065 (E_RNA) where: Base-Base interactions energy: -251.279 where: short stacking energy: -98.849 Base-Backbone interact. energy: -0.088 local terms energy: -112.776221 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -109.459499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.459499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.459499 (E_RNA) where: Base-Base interactions energy: -43.596 where: short stacking energy: -23.045 Base-Backbone interact. energy: 0.987 local terms energy: -66.850350 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: 2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -491.187706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.187706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.187706 (E_RNA) where: Base-Base interactions energy: -341.437 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.157 local terms energy: -149.594131 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -45.694 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -478.733397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.733397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.733397 (E_RNA) where: Base-Base interactions energy: -347.739 where: short stacking energy: -134.614 Base-Backbone interact. energy: -0.023 local terms energy: -130.971043 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -462.947650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.947650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.947650 (E_RNA) where: Base-Base interactions energy: -331.269 where: short stacking energy: -133.464 Base-Backbone interact. energy: -0.046 local terms energy: -133.064196 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -444.764555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.764555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.764555 (E_RNA) where: Base-Base interactions energy: -310.010 where: short stacking energy: -125.519 Base-Backbone interact. energy: -0.187 local terms energy: -136.015494 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -461.047942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.047942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.047942 (E_RNA) where: Base-Base interactions energy: -322.236 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.017 local terms energy: -138.850619 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -423.894660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.894660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.894660 (E_RNA) where: Base-Base interactions energy: -302.941 where: short stacking energy: -115.518 Base-Backbone interact. energy: 0.211 local terms energy: -121.338287 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -431.591809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.591809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.591809 (E_RNA) where: Base-Base interactions energy: -308.229 where: short stacking energy: -110.073 Base-Backbone interact. energy: -0.028 local terms energy: -123.335337 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -36.070 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: 214 Temperature: 1.250000 Total energy: -397.173832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.173832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.173832 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -105.936 Base-Backbone interact. energy: -0.088 local terms energy: -121.854113 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -35.708 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: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -391.042943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.042943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.042943 (E_RNA) where: Base-Base interactions energy: -276.844 where: short stacking energy: -106.955 Base-Backbone interact. energy: -0.107 local terms energy: -114.091703 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -33.913 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: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -110.499687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.499687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.499687 (E_RNA) where: Base-Base interactions energy: -40.283 where: short stacking energy: -33.763 Base-Backbone interact. energy: 1.655 local terms energy: -71.871756 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: 3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -478.437252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.437252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.437252 (E_RNA) where: Base-Base interactions energy: -337.676 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.041 local terms energy: -140.720101 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -38.375 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -469.238421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.238421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.238421 (E_RNA) where: Base-Base interactions energy: -342.180 where: short stacking energy: -131.115 Base-Backbone interact. energy: -0.051 local terms energy: -127.902626 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -479.967527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.967527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.967527 (E_RNA) where: Base-Base interactions energy: -353.077 where: short stacking energy: -133.895 Base-Backbone interact. energy: -0.020 local terms energy: -126.869906 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -40.470 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -448.198556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.198556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.198556 (E_RNA) where: Base-Base interactions energy: -316.769 where: short stacking energy: -119.368 Base-Backbone interact. energy: 0.114 local terms energy: -131.548828 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -453.318261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.318261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.318261 (E_RNA) where: Base-Base interactions energy: -321.481 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.002 local terms energy: -131.835047 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -435.227608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.227608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.227608 (E_RNA) where: Base-Base interactions energy: -307.914 where: short stacking energy: -115.375 Base-Backbone interact. energy: -0.030 local terms energy: -127.284379 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -36.102 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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -433.085833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.085833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.085833 (E_RNA) where: Base-Base interactions energy: -313.725 where: short stacking energy: -129.331 Base-Backbone interact. energy: -0.005 local terms energy: -119.834778 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -440.251325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.251325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.251325 (E_RNA) where: Base-Base interactions energy: -309.353 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.002 local terms energy: -130.895995 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -39.969 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -386.118123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.118123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.118123 (E_RNA) where: Base-Base interactions energy: -287.599 where: short stacking energy: -105.337 Base-Backbone interact. energy: 1.306 local terms energy: -100.258619 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -106.446561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.446561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.446561 (E_RNA) where: Base-Base interactions energy: -39.286 where: short stacking energy: -31.642 Base-Backbone interact. energy: 0.440 local terms energy: -67.600041 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: 4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -471.687347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.687347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.687347 (E_RNA) where: Base-Base interactions energy: -334.477 where: short stacking energy: -132.674 Base-Backbone interact. energy: -0.176 local terms energy: -137.034243 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -486.090974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.090974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.090974 (E_RNA) where: Base-Base interactions energy: -334.335 where: short stacking energy: -134.299 Base-Backbone interact. energy: -0.067 local terms energy: -151.688474 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -455.175974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.175974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.175974 (E_RNA) where: Base-Base interactions energy: -322.107 where: short stacking energy: -124.737 Base-Backbone interact. energy: -0.092 local terms energy: -133.182491 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -459.637372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.637372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.637372 (E_RNA) where: Base-Base interactions energy: -321.597 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.005 local terms energy: -138.035531 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -438.716142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.716142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.716142 (E_RNA) where: Base-Base interactions energy: -308.257 where: short stacking energy: -125.205 Base-Backbone interact. energy: 0.287 local terms energy: -130.746257 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -36.554 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: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -459.694297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.694297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.694297 (E_RNA) where: Base-Base interactions energy: -327.388 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.704 local terms energy: -131.601955 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -441.858756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.858756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.858756 (E_RNA) where: Base-Base interactions energy: -320.153 where: short stacking energy: -118.891 Base-Backbone interact. energy: -0.001 local terms energy: -121.705134 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -419.441818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.441818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.441818 (E_RNA) where: Base-Base interactions energy: -298.698 where: short stacking energy: -117.666 Base-Backbone interact. energy: -0.069 local terms energy: -121.811167 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -417.531695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.531695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.531695 (E_RNA) where: Base-Base interactions energy: -303.983 where: short stacking energy: -121.662 Base-Backbone interact. energy: -0.163 local terms energy: -113.832920 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -117.409120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.409120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.409120 (E_RNA) where: Base-Base interactions energy: -37.570 where: short stacking energy: -34.559 Base-Backbone interact. energy: 0.112 local terms energy: -79.950456 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -475.024885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.024885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.024885 (E_RNA) where: Base-Base interactions energy: -331.867 where: short stacking energy: -138.961 Base-Backbone interact. energy: -0.032 local terms energy: -143.125655 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -478.525290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.525290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.525290 (E_RNA) where: Base-Base interactions energy: -338.006 where: short stacking energy: -133.854 Base-Backbone interact. energy: -0.394 local terms energy: -140.125887 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -453.471636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.471636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.471636 (E_RNA) where: Base-Base interactions energy: -316.282 where: short stacking energy: -117.669 Base-Backbone interact. energy: 0.007 local terms energy: -137.196901 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -457.353020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.353020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.353020 (E_RNA) where: Base-Base interactions energy: -319.866 where: short stacking energy: -123.938 Base-Backbone interact. energy: -0.126 local terms energy: -137.360810 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -39.560 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -454.943891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.943891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.943891 (E_RNA) where: Base-Base interactions energy: -315.816 where: short stacking energy: -127.225 Base-Backbone interact. energy: -0.001 local terms energy: -139.126704 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -42.219 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -428.549743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.549743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.549743 (E_RNA) where: Base-Base interactions energy: -307.520 where: short stacking energy: -115.713 Base-Backbone interact. energy: 0.244 local terms energy: -121.273868 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -434.284097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.284097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.284097 (E_RNA) where: Base-Base interactions energy: -316.621 where: short stacking energy: -124.025 Base-Backbone interact. energy: -0.039 local terms energy: -117.624119 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -430.174549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.174549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.174549 (E_RNA) where: Base-Base interactions energy: -302.614 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.042 local terms energy: -129.057156 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -385.384649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.384649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.384649 (E_RNA) where: Base-Base interactions energy: -270.919 where: short stacking energy: -103.545 Base-Backbone interact. energy: 0.410 local terms energy: -117.326131 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -120.419451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.419451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.419451 (E_RNA) where: Base-Base interactions energy: -41.231 where: short stacking energy: -36.782 Base-Backbone interact. energy: 0.471 local terms energy: -79.660394 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -15.888 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -469.655079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.655079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.655079 (E_RNA) where: Base-Base interactions energy: -331.976 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.159 local terms energy: -137.519444 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -40.074 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: 218 Temperature: 0.950000 Total energy: -487.526843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.526843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.526843 (E_RNA) where: Base-Base interactions energy: -336.750 where: short stacking energy: -138.705 Base-Backbone interact. energy: -0.114 local terms energy: -150.662715 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -465.972686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.972686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.972686 (E_RNA) where: Base-Base interactions energy: -319.099 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.087 local terms energy: -147.000326 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -456.500565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.500565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.500565 (E_RNA) where: Base-Base interactions energy: -323.896 where: short stacking energy: -126.226 Base-Backbone interact. energy: -0.043 local terms energy: -133.889419 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -450.900282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.900282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.900282 (E_RNA) where: Base-Base interactions energy: -316.612 where: short stacking energy: -126.776 Base-Backbone interact. energy: -0.083 local terms energy: -134.205347 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -444.654029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.654029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.654029 (E_RNA) where: Base-Base interactions energy: -316.275 where: short stacking energy: -125.633 Base-Backbone interact. energy: -0.038 local terms energy: -128.340781 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -38.346 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: 218 Temperature: 1.200000 Total energy: -449.923558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.923558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.923558 (E_RNA) where: Base-Base interactions energy: -318.445 where: short stacking energy: -130.270 Base-Backbone interact. energy: -0.180 local terms energy: -131.297905 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -41.982 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: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -429.806629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.806629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.806629 (E_RNA) where: Base-Base interactions energy: -305.456 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.165 local terms energy: -124.186443 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -39.299 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -367.619368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.619368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.619368 (E_RNA) where: Base-Base interactions energy: -257.263 where: short stacking energy: -103.253 Base-Backbone interact. energy: -0.212 local terms energy: -113.203787 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -108.322892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.322892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.322892 (E_RNA) where: Base-Base interactions energy: -32.190 where: short stacking energy: -21.414 Base-Backbone interact. energy: 0.140 local terms energy: -76.835063 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: 4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -469.977067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.977067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.977067 (E_RNA) where: Base-Base interactions energy: -332.130 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.003 local terms energy: -138.591832 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -482.078368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.078368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.078368 (E_RNA) where: Base-Base interactions energy: -343.160 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.188 local terms energy: -138.730661 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -465.057414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.057414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.057414 (E_RNA) where: Base-Base interactions energy: -328.266 where: short stacking energy: -137.057 Base-Backbone interact. energy: 0.060 local terms energy: -138.187356 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -471.813432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.813432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.813432 (E_RNA) where: Base-Base interactions energy: -334.267 where: short stacking energy: -134.406 Base-Backbone interact. energy: -0.000 local terms energy: -137.546549 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -41.963 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: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -450.846935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.846935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.846935 (E_RNA) where: Base-Base interactions energy: -315.225 where: short stacking energy: -124.990 Base-Backbone interact. energy: -0.084 local terms energy: -135.537412 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -451.296800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.296800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.296800 (E_RNA) where: Base-Base interactions energy: -315.031 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.326 local terms energy: -136.042711 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -436.170785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.170785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.170785 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.237 local terms energy: -120.266726 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -380.773404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.773404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.773404 (E_RNA) where: Base-Base interactions energy: -280.283 where: short stacking energy: -97.698 Base-Backbone interact. energy: 0.215 local terms energy: -100.705242 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -415.680507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.680507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.680507 (E_RNA) where: Base-Base interactions energy: -304.087 where: short stacking energy: -112.091 Base-Backbone interact. energy: -0.201 local terms energy: -112.586076 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -97.889911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.889911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.889911 (E_RNA) where: Base-Base interactions energy: -27.123 where: short stacking energy: -7.309 Base-Backbone interact. energy: 0.745 local terms energy: -71.512354 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: 4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -487.101234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.101234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.101234 (E_RNA) where: Base-Base interactions energy: -343.933 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.033 local terms energy: -143.134491 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -476.738523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.738523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.738523 (E_RNA) where: Base-Base interactions energy: -335.302 where: short stacking energy: -134.337 Base-Backbone interact. energy: -0.002 local terms energy: -141.434382 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -470.486533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.486533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486533 (E_RNA) where: Base-Base interactions energy: -330.770 where: short stacking energy: -136.234 Base-Backbone interact. energy: -0.001 local terms energy: -139.957013 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -451.180846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.180846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.180846 (E_RNA) where: Base-Base interactions energy: -321.676 where: short stacking energy: -127.969 Base-Backbone interact. energy: -0.538 local terms energy: -128.967551 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -446.333980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.333980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.333980 (E_RNA) where: Base-Base interactions energy: -321.888 where: short stacking energy: -119.909 Base-Backbone interact. energy: -0.084 local terms energy: -124.361988 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -440.061196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.061196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.061196 (E_RNA) where: Base-Base interactions energy: -305.447 where: short stacking energy: -120.388 Base-Backbone interact. energy: -0.138 local terms energy: -134.476489 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -418.953062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.953062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.953062 (E_RNA) where: Base-Base interactions energy: -299.958 where: short stacking energy: -115.161 Base-Backbone interact. energy: -0.262 local terms energy: -118.811711 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -388.358250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.358250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.358250 (E_RNA) where: Base-Base interactions energy: -261.342 where: short stacking energy: -103.740 Base-Backbone interact. energy: -0.228 local terms energy: -126.935961 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -400.175369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.175369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.175369 (E_RNA) where: Base-Base interactions energy: -274.558 where: short stacking energy: -111.405 Base-Backbone interact. energy: -0.466 local terms energy: -125.151852 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -119.510308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.510308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.510308 (E_RNA) where: Base-Base interactions energy: -33.602 where: short stacking energy: -22.814 Base-Backbone interact. energy: -1.134 local terms energy: -84.774240 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: 5.103 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: 221 Temperature: 0.900000 Total energy: -470.700173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.700173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.700173 (E_RNA) where: Base-Base interactions energy: -330.461 where: short stacking energy: -128.081 Base-Backbone interact. energy: -0.932 local terms energy: -139.307658 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -469.446557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.446557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.446557 (E_RNA) where: Base-Base interactions energy: -334.227 where: short stacking energy: -136.889 Base-Backbone interact. energy: -0.003 local terms energy: -135.216703 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -41.831 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -458.980086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.980086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.980086 (E_RNA) where: Base-Base interactions energy: -330.114 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.685 local terms energy: -128.181447 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -453.589944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.589944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.589944 (E_RNA) where: Base-Base interactions energy: -320.801 where: short stacking energy: -124.743 Base-Backbone interact. energy: -0.090 local terms energy: -132.699388 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -449.629684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.629684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.629684 (E_RNA) where: Base-Base interactions energy: -315.912 where: short stacking energy: -126.593 Base-Backbone interact. energy: 0.015 local terms energy: -133.733410 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -389.723591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.723591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.723591 (E_RNA) where: Base-Base interactions energy: -274.166 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.128 local terms energy: -116.469687 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -443.880411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.880411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.880411 (E_RNA) where: Base-Base interactions energy: -310.738 where: short stacking energy: -122.365 Base-Backbone interact. energy: -0.003 local terms energy: -133.138726 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -378.681549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.681549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.681549 (E_RNA) where: Base-Base interactions energy: -264.462 where: short stacking energy: -104.960 Base-Backbone interact. energy: -0.111 local terms energy: -118.045645 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -377.875151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.875151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.875151 (E_RNA) where: Base-Base interactions energy: -266.781 where: short stacking energy: -100.568 Base-Backbone interact. energy: -0.177 local terms energy: -111.129631 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -121.849450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.849450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.849450 (E_RNA) where: Base-Base interactions energy: -33.485 where: short stacking energy: -27.387 Base-Backbone interact. energy: 0.138 local terms energy: -88.503388 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: 2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -473.828858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.828858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.828858 (E_RNA) where: Base-Base interactions energy: -328.349 where: short stacking energy: -124.899 Base-Backbone interact. energy: -1.085 local terms energy: -144.394209 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -37.307 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: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -470.731673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.731673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.731673 (E_RNA) where: Base-Base interactions energy: -322.868 where: short stacking energy: -133.808 Base-Backbone interact. energy: 1.285 local terms energy: -149.148922 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -43.209 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: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -456.907641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.907641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.907641 (E_RNA) where: Base-Base interactions energy: -318.928 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.000 local terms energy: -138.391506 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -455.356223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.356223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.356223 (E_RNA) where: Base-Base interactions energy: -326.435 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.085 local terms energy: -128.835671 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -446.748841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.748841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.748841 (E_RNA) where: Base-Base interactions energy: -316.727 where: short stacking energy: -127.336 Base-Backbone interact. energy: -0.085 local terms energy: -129.937192 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -402.562473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.562473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.562473 (E_RNA) where: Base-Base interactions energy: -294.508 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.008 local terms energy: -113.094238 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -448.906480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.906480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.906480 (E_RNA) where: Base-Base interactions energy: -317.543 where: short stacking energy: -128.184 Base-Backbone interact. energy: -0.001 local terms energy: -131.362214 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -392.188658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.188658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.188658 (E_RNA) where: Base-Base interactions energy: -275.578 where: short stacking energy: -106.978 Base-Backbone interact. energy: 1.257 local terms energy: -118.631838 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -420.046062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.046062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.046062 (E_RNA) where: Base-Base interactions energy: -307.560 where: short stacking energy: -116.389 Base-Backbone interact. energy: -0.280 local terms energy: -112.822760 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -107.008048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.008048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.008048 (E_RNA) where: Base-Base interactions energy: -43.455 where: short stacking energy: -20.113 Base-Backbone interact. energy: 0.448 local terms energy: -64.000452 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -13.286 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: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -475.528818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.528818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.528818 (E_RNA) where: Base-Base interactions energy: -340.970 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.129 local terms energy: -134.430204 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -469.801265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.801265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.801265 (E_RNA) where: Base-Base interactions energy: -326.987 where: short stacking energy: -131.100 Base-Backbone interact. energy: -0.002 local terms energy: -142.812623 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -460.927396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.927396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.927396 (E_RNA) where: Base-Base interactions energy: -315.459 where: short stacking energy: -126.095 Base-Backbone interact. energy: -0.014 local terms energy: -145.454251 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -456.284762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.284762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.284762 (E_RNA) where: Base-Base interactions energy: -326.367 where: short stacking energy: -135.324 Base-Backbone interact. energy: -0.002 local terms energy: -129.915235 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -447.106090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.106090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.106090 (E_RNA) where: Base-Base interactions energy: -320.105 where: short stacking energy: -131.207 Base-Backbone interact. energy: -0.139 local terms energy: -126.861810 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -36.910 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: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -452.460746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.460746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.460746 (E_RNA) where: Base-Base interactions energy: -315.656 where: short stacking energy: -124.274 Base-Backbone interact. energy: -0.018 local terms energy: -136.787150 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -397.871272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.871272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.871272 (E_RNA) where: Base-Base interactions energy: -289.883 where: short stacking energy: -115.674 Base-Backbone interact. energy: -0.056 local terms energy: -107.932891 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -0.314 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -414.715408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.715408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.715408 (E_RNA) where: Base-Base interactions energy: -311.422 where: short stacking energy: -123.347 Base-Backbone interact. energy: 0.554 local terms energy: -103.853603 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -356.912695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.912695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.912695 (E_RNA) where: Base-Base interactions energy: -243.095 where: short stacking energy: -89.915 Base-Backbone interact. energy: 0.466 local terms energy: -114.641363 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -20.897 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: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -136.130149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.130149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.130149 (E_RNA) where: Base-Base interactions energy: -43.699 where: short stacking energy: -42.113 Base-Backbone interact. energy: -0.277 local terms energy: -92.880021 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -484.834592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.834592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.834592 (E_RNA) where: Base-Base interactions energy: -343.769 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.000 local terms energy: -141.325605 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -469.141384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.141384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.141384 (E_RNA) where: Base-Base interactions energy: -329.237 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.372 local terms energy: -139.532457 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -460.732891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.732891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.732891 (E_RNA) where: Base-Base interactions energy: -326.646 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.104 local terms energy: -135.257979 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -459.164411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.164411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.164411 (E_RNA) where: Base-Base interactions energy: -322.281 where: short stacking energy: -130.287 Base-Backbone interact. energy: -0.174 local terms energy: -136.708950 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -41.553 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: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -442.449151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.449151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.449151 (E_RNA) where: Base-Base interactions energy: -315.389 where: short stacking energy: -116.979 Base-Backbone interact. energy: -0.680 local terms energy: -126.380381 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -443.399936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.399936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.399936 (E_RNA) where: Base-Base interactions energy: -321.757 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.302 local terms energy: -121.341061 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -430.422981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.422981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.422981 (E_RNA) where: Base-Base interactions energy: -307.489 where: short stacking energy: -120.370 Base-Backbone interact. energy: -0.044 local terms energy: -122.910876 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -387.969625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.969625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.969625 (E_RNA) where: Base-Base interactions energy: -270.006 where: short stacking energy: -111.852 Base-Backbone interact. energy: -0.344 local terms energy: -117.620571 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -32.673 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: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -422.547227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.547227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.547227 (E_RNA) where: Base-Base interactions energy: -303.946 where: short stacking energy: -112.213 Base-Backbone interact. energy: -0.392 local terms energy: -118.209322 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -36.630 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: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -114.934458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.934458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.934458 (E_RNA) where: Base-Base interactions energy: -45.951 where: short stacking energy: -27.931 Base-Backbone interact. energy: 2.367 local terms energy: -71.349966 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: 2.949 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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -481.298010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.298010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.298010 (E_RNA) where: Base-Base interactions energy: -335.289 where: short stacking energy: -134.789 Base-Backbone interact. energy: -0.491 local terms energy: -145.646908 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -480.870868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.870868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.870868 (E_RNA) where: Base-Base interactions energy: -345.660 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.111 local terms energy: -135.307275 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -461.682342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.682342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.682342 (E_RNA) where: Base-Base interactions energy: -332.440 where: short stacking energy: -123.029 Base-Backbone interact. energy: -0.089 local terms energy: -129.153319 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -447.698947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.698947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.698947 (E_RNA) where: Base-Base interactions energy: -315.323 where: short stacking energy: -120.200 Base-Backbone interact. energy: -0.182 local terms energy: -132.199654 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -450.936541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.936541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.936541 (E_RNA) where: Base-Base interactions energy: -327.534 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.001 local terms energy: -123.401777 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -43.418 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -440.164593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.164593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.164593 (E_RNA) where: Base-Base interactions energy: -313.018 where: short stacking energy: -118.682 Base-Backbone interact. energy: -0.001 local terms energy: -127.243817 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -423.070913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.070913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.070913 (E_RNA) where: Base-Base interactions energy: -314.052 where: short stacking energy: -128.069 Base-Backbone interact. energy: -0.023 local terms energy: -109.618148 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -428.511637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.511637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.511637 (E_RNA) where: Base-Base interactions energy: -307.101 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.003 local terms energy: -121.407286 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -393.939527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.939527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.939527 (E_RNA) where: Base-Base interactions energy: -289.537 where: short stacking energy: -110.982 Base-Backbone interact. energy: -0.098 local terms energy: -104.305124 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -111.185872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.185872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.185872 (E_RNA) where: Base-Base interactions energy: -35.718 where: short stacking energy: -33.684 Base-Backbone interact. energy: 0.814 local terms energy: -76.281166 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: 0.683 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: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -481.272524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.272524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.272524 (E_RNA) where: Base-Base interactions energy: -340.603 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.005 local terms energy: -140.663773 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -468.137424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.137424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.137424 (E_RNA) where: Base-Base interactions energy: -336.651 where: short stacking energy: -127.983 Base-Backbone interact. energy: -0.467 local terms energy: -131.019772 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -451.887714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.887714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.887714 (E_RNA) where: Base-Base interactions energy: -325.843 where: short stacking energy: -128.654 Base-Backbone interact. energy: -0.295 local terms energy: -126.039152 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -448.009563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.009563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.009563 (E_RNA) where: Base-Base interactions energy: -313.960 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.459 local terms energy: -133.591093 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -443.974181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.974181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.974181 (E_RNA) where: Base-Base interactions energy: -317.430 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.004 local terms energy: -126.539318 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -451.480936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.480936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.480936 (E_RNA) where: Base-Base interactions energy: -315.427 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.042 local terms energy: -136.011630 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -38.232 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: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -435.989253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.989253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.989253 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.240 local terms energy: -132.227615 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -422.023410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.023410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.023410 (E_RNA) where: Base-Base interactions energy: -309.575 where: short stacking energy: -116.793 Base-Backbone interact. energy: -0.077 local terms energy: -112.547790 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -380.527853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.527853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.527853 (E_RNA) where: Base-Base interactions energy: -268.280 where: short stacking energy: -105.516 Base-Backbone interact. energy: -0.220 local terms energy: -113.105577 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -106.077804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.077804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.077804 (E_RNA) where: Base-Base interactions energy: -34.857 where: short stacking energy: -26.272 Base-Backbone interact. energy: -0.431 local terms energy: -70.789417 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -486.924594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.924594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.924594 (E_RNA) where: Base-Base interactions energy: -344.861 where: short stacking energy: -133.760 Base-Backbone interact. energy: -0.134 local terms energy: -141.928959 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -40.041 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: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -478.125036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.125036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.125036 (E_RNA) where: Base-Base interactions energy: -345.864 where: short stacking energy: -132.224 Base-Backbone interact. energy: -0.469 local terms energy: -131.791920 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -454.213353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.213353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.213353 (E_RNA) where: Base-Base interactions energy: -316.496 where: short stacking energy: -124.658 Base-Backbone interact. energy: -0.213 local terms energy: -137.504698 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -456.433380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.433380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.433380 (E_RNA) where: Base-Base interactions energy: -323.897 where: short stacking energy: -122.300 Base-Backbone interact. energy: -0.783 local terms energy: -131.753174 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -432.969776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.969776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.969776 (E_RNA) where: Base-Base interactions energy: -309.148 where: short stacking energy: -121.168 Base-Backbone interact. energy: -0.004 local terms energy: -123.817930 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -449.203243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.203243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.203243 (E_RNA) where: Base-Base interactions energy: -317.621 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.247 local terms energy: -131.765067 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -444.282326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.282326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.282326 (E_RNA) where: Base-Base interactions energy: -313.733 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.055 local terms energy: -130.973169 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -419.579128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.579128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.579128 (E_RNA) where: Base-Base interactions energy: -297.450 where: short stacking energy: -122.828 Base-Backbone interact. energy: -0.025 local terms energy: -124.041106 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -374.641811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.641811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.641811 (E_RNA) where: Base-Base interactions energy: -256.880 where: short stacking energy: -104.665 Base-Backbone interact. energy: -0.098 local terms energy: -117.664184 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -115.250814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.250814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.250814 (E_RNA) where: Base-Base interactions energy: -38.770 where: short stacking energy: -38.716 Base-Backbone interact. energy: -0.467 local terms energy: -76.155249 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -10.101 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: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -494.873122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.873122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.873122 (E_RNA) where: Base-Base interactions energy: -347.239 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.412 local terms energy: -147.221676 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -467.999004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.999004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.999004 (E_RNA) where: Base-Base interactions energy: -327.333 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.444 local terms energy: -140.221295 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -43.199 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: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -467.896117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.896117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.896117 (E_RNA) where: Base-Base interactions energy: -336.872 where: short stacking energy: -127.361 Base-Backbone interact. energy: 0.080 local terms energy: -131.104372 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -39.645 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: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -447.237612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.237612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.237612 (E_RNA) where: Base-Base interactions energy: -313.764 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.236 local terms energy: -133.238077 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -33.623 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: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -446.685963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.685963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.685963 (E_RNA) where: Base-Base interactions energy: -319.320 where: short stacking energy: -125.265 Base-Backbone interact. energy: -0.154 local terms energy: -127.212098 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -441.159644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.159644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.159644 (E_RNA) where: Base-Base interactions energy: -311.157 where: short stacking energy: -119.048 Base-Backbone interact. energy: -0.067 local terms energy: -129.935658 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -39.937 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: 228 Temperature: 1.200000 Total energy: -443.465651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.465651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.465651 (E_RNA) where: Base-Base interactions energy: -313.346 where: short stacking energy: -131.089 Base-Backbone interact. energy: 0.108 local terms energy: -130.227195 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -409.583064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.583064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.583064 (E_RNA) where: Base-Base interactions energy: -293.177 where: short stacking energy: -117.033 Base-Backbone interact. energy: 0.468 local terms energy: -116.873646 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -380.062451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.062451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.062451 (E_RNA) where: Base-Base interactions energy: -261.182 where: short stacking energy: -102.245 Base-Backbone interact. energy: 0.575 local terms energy: -119.685740 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -129.130079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.130079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.130079 (E_RNA) where: Base-Base interactions energy: -43.102 where: short stacking energy: -37.252 Base-Backbone interact. energy: 0.912 local terms energy: -86.940462 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -492.813495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.813495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.813495 (E_RNA) where: Base-Base interactions energy: -355.807 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.005 local terms energy: -137.001846 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -39.414 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: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -455.546822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.546822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.546822 (E_RNA) where: Base-Base interactions energy: -317.596 where: short stacking energy: -122.914 Base-Backbone interact. energy: -0.172 local terms energy: -137.778626 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -35.369 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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -457.432023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.432023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.432023 (E_RNA) where: Base-Base interactions energy: -319.706 where: short stacking energy: -126.383 Base-Backbone interact. energy: -0.111 local terms energy: -141.002112 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -465.440356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.440356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.440356 (E_RNA) where: Base-Base interactions energy: -324.521 where: short stacking energy: -131.008 Base-Backbone interact. energy: -0.161 local terms energy: -140.758050 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -438.190926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.190926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.190926 (E_RNA) where: Base-Base interactions energy: -312.660 where: short stacking energy: -120.821 Base-Backbone interact. energy: -0.005 local terms energy: -125.526827 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -37.210 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -451.894160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.894160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.894160 (E_RNA) where: Base-Base interactions energy: -320.710 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.167 local terms energy: -131.017512 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -39.664 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -397.878997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.878997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.878997 (E_RNA) where: Base-Base interactions energy: -289.685 where: short stacking energy: -112.953 Base-Backbone interact. energy: -0.009 local terms energy: -108.185296 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -32.226 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -391.978456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.978456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.978456 (E_RNA) where: Base-Base interactions energy: -287.110 where: short stacking energy: -115.618 Base-Backbone interact. energy: -0.017 local terms energy: -104.851168 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -33.650 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: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -382.683400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.683400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.683400 (E_RNA) where: Base-Base interactions energy: -275.261 where: short stacking energy: -107.411 Base-Backbone interact. energy: 0.359 local terms energy: -107.780514 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -31.836 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -106.308199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.308199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.308199 (E_RNA) where: Base-Base interactions energy: -29.770 where: short stacking energy: -17.051 Base-Backbone interact. energy: -0.340 local terms energy: -76.198297 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: 8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -486.744788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.744788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.744788 (E_RNA) where: Base-Base interactions energy: -341.001 where: short stacking energy: -128.723 Base-Backbone interact. energy: 0.089 local terms energy: -145.832907 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -38.413 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: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -470.376703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.376703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.376703 (E_RNA) where: Base-Base interactions energy: -340.704 where: short stacking energy: -128.508 Base-Backbone interact. energy: -0.286 local terms energy: -129.387093 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -39.369 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -464.871187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.871187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.871187 (E_RNA) where: Base-Base interactions energy: -330.480 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.041 local terms energy: -135.104163 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -463.111137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.111137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.111137 (E_RNA) where: Base-Base interactions energy: -325.509 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.001 local terms energy: -137.601121 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -438.592094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.592094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.592094 (E_RNA) where: Base-Base interactions energy: -313.611 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.000 local terms energy: -124.981009 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -426.973047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.973047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.973047 (E_RNA) where: Base-Base interactions energy: -304.896 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.185 local terms energy: -122.081572 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -410.365474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.365474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.365474 (E_RNA) where: Base-Base interactions energy: -284.729 where: short stacking energy: -109.712 Base-Backbone interact. energy: -0.000 local terms energy: -125.636037 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -32.520 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -385.689532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.689532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.689532 (E_RNA) where: Base-Base interactions energy: -261.979 where: short stacking energy: -97.809 Base-Backbone interact. energy: -0.017 local terms energy: -123.693151 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -388.137844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.137844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137844 (E_RNA) where: Base-Base interactions energy: -271.537 where: short stacking energy: -112.310 Base-Backbone interact. energy: -0.974 local terms energy: -115.626876 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -125.110943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.110943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.110943 (E_RNA) where: Base-Base interactions energy: -49.253 where: short stacking energy: -35.760 Base-Backbone interact. energy: 0.569 local terms energy: -76.426854 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -481.473223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.473223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.473223 (E_RNA) where: Base-Base interactions energy: -346.954 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.003 local terms energy: -134.515726 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -40.763 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: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -478.819177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.819177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.819177 (E_RNA) where: Base-Base interactions energy: -333.501 where: short stacking energy: -136.298 Base-Backbone interact. energy: -0.001 local terms energy: -145.929129 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -449.522380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.522380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.522380 (E_RNA) where: Base-Base interactions energy: -316.069 where: short stacking energy: -114.555 Base-Backbone interact. energy: -0.483 local terms energy: -132.970630 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -464.979766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.979766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.979766 (E_RNA) where: Base-Base interactions energy: -327.670 where: short stacking energy: -134.894 Base-Backbone interact. energy: -0.089 local terms energy: -137.824112 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -443.354982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.354982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.354982 (E_RNA) where: Base-Base interactions energy: -311.307 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.038 local terms energy: -132.010499 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -38.692 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: 231 Temperature: 1.150000 Total energy: -439.641580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.641580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.641580 (E_RNA) where: Base-Base interactions energy: -315.083 where: short stacking energy: -127.867 Base-Backbone interact. energy: -0.021 local terms energy: -124.537490 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -39.523 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: 231 Temperature: 1.200000 Total energy: -410.179566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.179566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.179566 (E_RNA) where: Base-Base interactions energy: -298.924 where: short stacking energy: -111.280 Base-Backbone interact. energy: -0.044 local terms energy: -111.620359 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -388.098563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.098563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.098563 (E_RNA) where: Base-Base interactions energy: -273.699 where: short stacking energy: -110.185 Base-Backbone interact. energy: -0.067 local terms energy: -114.332811 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -344.176605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.176605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.176605 (E_RNA) where: Base-Base interactions energy: -239.122 where: short stacking energy: -91.579 Base-Backbone interact. energy: -0.079 local terms energy: -104.975425 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -12.335 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -114.625955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.625955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.625955 (E_RNA) where: Base-Base interactions energy: -47.232 where: short stacking energy: -27.495 Base-Backbone interact. energy: -0.442 local terms energy: -68.551292 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: 9.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -481.490917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.490917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.490917 (E_RNA) where: Base-Base interactions energy: -340.394 where: short stacking energy: -134.115 Base-Backbone interact. energy: -0.073 local terms energy: -141.024130 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -40.677 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -465.094365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.094365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.094365 (E_RNA) where: Base-Base interactions energy: -334.067 where: short stacking energy: -126.789 Base-Backbone interact. energy: -0.006 local terms energy: -131.020853 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -38.572 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: 232 Temperature: 1.000000 Total energy: -454.003023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.003023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.003023 (E_RNA) where: Base-Base interactions energy: -324.571 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.385 local terms energy: -129.046132 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -32.358 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -447.178478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.178478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.178478 (E_RNA) where: Base-Base interactions energy: -319.110 where: short stacking energy: -126.976 Base-Backbone interact. energy: -0.888 local terms energy: -127.180901 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -35.945 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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -452.537374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.537374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.537374 (E_RNA) where: Base-Base interactions energy: -329.625 where: short stacking energy: -127.769 Base-Backbone interact. energy: -0.044 local terms energy: -122.868764 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -35.774 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -441.322914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.322914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.322914 (E_RNA) where: Base-Base interactions energy: -318.857 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.258 local terms energy: -122.208054 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -34.953 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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -432.838303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.838303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.838303 (E_RNA) where: Base-Base interactions energy: -314.539 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.031 local terms energy: -118.851067 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -409.539953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.539953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.539953 (E_RNA) where: Base-Base interactions energy: -299.946 where: short stacking energy: -116.459 Base-Backbone interact. energy: -0.249 local terms energy: -109.344426 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -356.000518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.000518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.000518 (E_RNA) where: Base-Base interactions energy: -246.961 where: short stacking energy: -90.393 Base-Backbone interact. energy: -0.297 local terms energy: -108.741924 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -30.672 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: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -118.503436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.503436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.503436 (E_RNA) where: Base-Base interactions energy: -39.588 where: short stacking energy: -26.684 Base-Backbone interact. energy: -0.387 local terms energy: -78.529130 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -475.953418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.953418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.953418 (E_RNA) where: Base-Base interactions energy: -335.270 where: short stacking energy: -130.104 Base-Backbone interact. energy: -0.773 local terms energy: -140.222515 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -483.391218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.391218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.391218 (E_RNA) where: Base-Base interactions energy: -333.792 where: short stacking energy: -130.489 Base-Backbone interact. energy: -0.010 local terms energy: -149.589159 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -460.647457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.647457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.647457 (E_RNA) where: Base-Base interactions energy: -335.025 where: short stacking energy: -135.791 Base-Backbone interact. energy: 0.187 local terms energy: -125.815871 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -450.846709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.846709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.846709 (E_RNA) where: Base-Base interactions energy: -311.941 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.066 local terms energy: -138.840246 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -438.688329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.688329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.688329 (E_RNA) where: Base-Base interactions energy: -314.657 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.003 local terms energy: -124.028111 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -34.771 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: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -401.611348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.611348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.611348 (E_RNA) where: Base-Base interactions energy: -280.506 where: short stacking energy: -108.386 Base-Backbone interact. energy: -0.373 local terms energy: -120.732310 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -437.975291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.975291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.975291 (E_RNA) where: Base-Base interactions energy: -305.827 where: short stacking energy: -113.900 Base-Backbone interact. energy: -0.648 local terms energy: -131.500327 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -421.101204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.101204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.101204 (E_RNA) where: Base-Base interactions energy: -309.130 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.101 local terms energy: -111.869834 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -39.793 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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -420.159903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.159903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.159903 (E_RNA) where: Base-Base interactions energy: -311.612 where: short stacking energy: -126.703 Base-Backbone interact. energy: -0.131 local terms energy: -108.417124 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -36.690 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: 233 Temperature: 1.350000 Total energy: -111.716732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.716732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.716732 (E_RNA) where: Base-Base interactions energy: -40.818 where: short stacking energy: -36.493 Base-Backbone interact. energy: -0.131 local terms energy: -71.337284 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: 4.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -481.318012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.318012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.318012 (E_RNA) where: Base-Base interactions energy: -337.169 where: short stacking energy: -129.280 Base-Backbone interact. energy: -0.004 local terms energy: -144.305593 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -484.386329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.386329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.386329 (E_RNA) where: Base-Base interactions energy: -346.120 where: short stacking energy: -138.497 Base-Backbone interact. energy: -0.959 local terms energy: -137.307855 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -42.753 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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -455.364657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.364657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.364657 (E_RNA) where: Base-Base interactions energy: -335.994 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.700 local terms energy: -118.670657 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -458.053698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.053698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.053698 (E_RNA) where: Base-Base interactions energy: -324.161 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.049 local terms energy: -133.843031 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -40.848 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: 234 Temperature: 1.100000 Total energy: -427.060420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.060420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.060420 (E_RNA) where: Base-Base interactions energy: -303.383 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.231 local terms energy: -123.446836 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -33.595 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: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -397.746007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.746007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.746007 (E_RNA) where: Base-Base interactions energy: -285.963 where: short stacking energy: -108.039 Base-Backbone interact. energy: -0.105 local terms energy: -112.016836 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -418.159107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.159107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.159107 (E_RNA) where: Base-Base interactions energy: -300.136 where: short stacking energy: -113.598 Base-Backbone interact. energy: 1.580 local terms energy: -119.603257 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -33.454 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: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -425.316328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.316328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.316328 (E_RNA) where: Base-Base interactions energy: -302.864 where: short stacking energy: -112.875 Base-Backbone interact. energy: -0.016 local terms energy: -124.082740 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -434.548398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.548398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.548398 (E_RNA) where: Base-Base interactions energy: -302.402 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.339 local terms energy: -131.806718 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -38.185 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -101.532900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.532900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.532900 (E_RNA) where: Base-Base interactions energy: -34.536 where: short stacking energy: -30.693 Base-Backbone interact. energy: 3.982 local terms energy: -70.978753 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -476.069382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.069382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.069382 (E_RNA) where: Base-Base interactions energy: -336.726 where: short stacking energy: -134.439 Base-Backbone interact. energy: -0.012 local terms energy: -139.331886 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -42.769 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: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -469.651059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.651059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.651059 (E_RNA) where: Base-Base interactions energy: -330.452 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.352 local terms energy: -138.847100 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -467.188012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.188012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.188012 (E_RNA) where: Base-Base interactions energy: -325.940 where: short stacking energy: -125.732 Base-Backbone interact. energy: -0.131 local terms energy: -141.116214 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -39.185 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -444.280637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.280637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.280637 (E_RNA) where: Base-Base interactions energy: -318.429 where: short stacking energy: -125.022 Base-Backbone interact. energy: -0.383 local terms energy: -125.468614 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -450.293023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.293023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.293023 (E_RNA) where: Base-Base interactions energy: -319.692 where: short stacking energy: -125.907 Base-Backbone interact. energy: -0.257 local terms energy: -130.343990 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -38.871 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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -464.114058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.114058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.114058 (E_RNA) where: Base-Base interactions energy: -329.726 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.001 local terms energy: -134.546716 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -378.636730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.636730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.636730 (E_RNA) where: Base-Base interactions energy: -265.027 where: short stacking energy: -105.271 Base-Backbone interact. energy: -0.060 local terms energy: -113.549299 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -430.849280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.849280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.849280 (E_RNA) where: Base-Base interactions energy: -310.702 where: short stacking energy: -120.259 Base-Backbone interact. energy: -0.002 local terms energy: -120.594170 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -419.340295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.340295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.340295 (E_RNA) where: Base-Base interactions energy: -301.089 where: short stacking energy: -115.264 Base-Backbone interact. energy: -0.649 local terms energy: -117.962162 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -125.448812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.448812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.448812 (E_RNA) where: Base-Base interactions energy: -48.171 where: short stacking energy: -42.313 Base-Backbone interact. energy: -0.888 local terms energy: -76.389580 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -16.456 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -472.357312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.357312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.357312 (E_RNA) where: Base-Base interactions energy: -334.034 where: short stacking energy: -129.920 Base-Backbone interact. energy: -0.046 local terms energy: -138.526549 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -466.136514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.136514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.136514 (E_RNA) where: Base-Base interactions energy: -324.775 where: short stacking energy: -124.755 Base-Backbone interact. energy: -0.264 local terms energy: -141.279604 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -469.296142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.296142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.296142 (E_RNA) where: Base-Base interactions energy: -334.096 where: short stacking energy: -128.347 Base-Backbone interact. energy: 0.362 local terms energy: -135.562238 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -443.780170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.780170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.780170 (E_RNA) where: Base-Base interactions energy: -314.431 where: short stacking energy: -119.218 Base-Backbone interact. energy: -0.275 local terms energy: -129.073679 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -462.209108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.209108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.209108 (E_RNA) where: Base-Base interactions energy: -327.747 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.088 local terms energy: -134.373403 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -446.738101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.738101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.738101 (E_RNA) where: Base-Base interactions energy: -314.508 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.384 local terms energy: -131.845852 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -427.435611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.435611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.435611 (E_RNA) where: Base-Base interactions energy: -301.456 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.010 local terms energy: -125.969751 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -39.945 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -377.164469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.164469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.164469 (E_RNA) where: Base-Base interactions energy: -256.970 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.028 local terms energy: -120.166633 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -28.369 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: 236 Temperature: 1.300000 Total energy: -419.883323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.883323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.883323 (E_RNA) where: Base-Base interactions energy: -309.028 where: short stacking energy: -120.938 Base-Backbone interact. energy: -0.012 local terms energy: -112.502282 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -102.179926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.179926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.179926 (E_RNA) where: Base-Base interactions energy: -35.191 where: short stacking energy: -21.240 Base-Backbone interact. energy: -0.257 local terms energy: -66.731812 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: 5.977 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: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -475.126618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.126618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.126618 (E_RNA) where: Base-Base interactions energy: -334.918 where: short stacking energy: -135.868 Base-Backbone interact. energy: 0.254 local terms energy: -140.462164 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -42.894 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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -479.531580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.531580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.531580 (E_RNA) where: Base-Base interactions energy: -339.199 where: short stacking energy: -129.344 Base-Backbone interact. energy: -0.133 local terms energy: -140.198847 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -457.425648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.425648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.425648 (E_RNA) where: Base-Base interactions energy: -330.049 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.050 local terms energy: -128.012303 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -468.985062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.985062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.985062 (E_RNA) where: Base-Base interactions energy: -322.923 where: short stacking energy: -133.589 Base-Backbone interact. energy: -0.003 local terms energy: -146.058963 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -443.543332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.543332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.543332 (E_RNA) where: Base-Base interactions energy: -314.015 where: short stacking energy: -120.615 Base-Backbone interact. energy: 0.267 local terms energy: -129.795155 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -37.653 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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -423.389550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.389550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.389550 (E_RNA) where: Base-Base interactions energy: -302.192 where: short stacking energy: -119.968 Base-Backbone interact. energy: -0.017 local terms energy: -121.347109 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -432.774802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.774802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.774802 (E_RNA) where: Base-Base interactions energy: -304.190 where: short stacking energy: -125.620 Base-Backbone interact. energy: -0.002 local terms energy: -128.822858 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -422.986063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.986063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.986063 (E_RNA) where: Base-Base interactions energy: -310.974 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.242 local terms energy: -113.070161 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -365.608536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.608536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.608536 (E_RNA) where: Base-Base interactions energy: -259.234 where: short stacking energy: -95.039 Base-Backbone interact. energy: -0.290 local terms energy: -106.084179 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -29.107 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -106.400364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.400364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.400364 (E_RNA) where: Base-Base interactions energy: -43.171 where: short stacking energy: -26.628 Base-Backbone interact. energy: -1.304 local terms energy: -61.925478 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: 6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -496.300032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.300032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.300032 (E_RNA) where: Base-Base interactions energy: -354.802 where: short stacking energy: -135.510 Base-Backbone interact. energy: -0.289 local terms energy: -141.209354 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -471.693996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.693996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.693996 (E_RNA) where: Base-Base interactions energy: -341.113 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.000 local terms energy: -130.936073 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -459.800423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.800423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.800423 (E_RNA) where: Base-Base interactions energy: -321.245 where: short stacking energy: -131.387 Base-Backbone interact. energy: -0.004 local terms energy: -138.551928 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -461.665494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.665494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.665494 (E_RNA) where: Base-Base interactions energy: -328.049 where: short stacking energy: -129.620 Base-Backbone interact. energy: -0.194 local terms energy: -133.421704 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -447.200498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.200498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.200498 (E_RNA) where: Base-Base interactions energy: -325.863 where: short stacking energy: -133.317 Base-Backbone interact. energy: -0.923 local terms energy: -120.414040 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -36.787 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: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -439.940271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.940271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.940271 (E_RNA) where: Base-Base interactions energy: -315.502 where: short stacking energy: -123.963 Base-Backbone interact. energy: -0.176 local terms energy: -124.262107 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -38.357 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: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -437.260680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.260680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.260680 (E_RNA) where: Base-Base interactions energy: -317.656 where: short stacking energy: -125.993 Base-Backbone interact. energy: 3.164 local terms energy: -122.886429 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -424.521417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.521417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.521417 (E_RNA) where: Base-Base interactions energy: -304.771 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.800 local terms energy: -118.999721 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -371.967132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.967132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.967132 (E_RNA) where: Base-Base interactions energy: -265.953 where: short stacking energy: -98.472 Base-Backbone interact. energy: -0.229 local terms energy: -105.785378 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -103.936894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.936894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.936894 (E_RNA) where: Base-Base interactions energy: -37.455 where: short stacking energy: -35.940 Base-Backbone interact. energy: -1.899 local terms energy: -64.694176 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -485.317353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.317353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.317353 (E_RNA) where: Base-Base interactions energy: -344.686 where: short stacking energy: -140.516 Base-Backbone interact. energy: -0.167 local terms energy: -141.917893 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -477.135509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.135509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.135509 (E_RNA) where: Base-Base interactions energy: -339.775 where: short stacking energy: -127.197 Base-Backbone interact. energy: -0.323 local terms energy: -137.037625 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -38.793 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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -465.237626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.237626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.237626 (E_RNA) where: Base-Base interactions energy: -324.939 where: short stacking energy: -124.853 Base-Backbone interact. energy: -0.181 local terms energy: -140.117771 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -451.180236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.180236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.180236 (E_RNA) where: Base-Base interactions energy: -320.748 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.305 local terms energy: -130.127151 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -459.857737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.857737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.857737 (E_RNA) where: Base-Base interactions energy: -325.924 where: short stacking energy: -129.311 Base-Backbone interact. energy: -0.080 local terms energy: -133.853952 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -428.937058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.937058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.937058 (E_RNA) where: Base-Base interactions energy: -304.927 where: short stacking energy: -119.547 Base-Backbone interact. energy: -0.325 local terms energy: -123.685192 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -433.817265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.817265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.817265 (E_RNA) where: Base-Base interactions energy: -320.920 where: short stacking energy: -122.489 Base-Backbone interact. energy: 1.650 local terms energy: -114.993906 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -430.454189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.454189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.454189 (E_RNA) where: Base-Base interactions energy: -304.999 where: short stacking energy: -128.889 Base-Backbone interact. energy: -0.002 local terms energy: -125.928347 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -384.611925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.611925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.611925 (E_RNA) where: Base-Base interactions energy: -276.618 where: short stacking energy: -106.517 Base-Backbone interact. energy: -0.116 local terms energy: -108.153906 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -132.387434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.387434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.387434 (E_RNA) where: Base-Base interactions energy: -49.217 where: short stacking energy: -33.684 Base-Backbone interact. energy: -0.557 local terms energy: -82.613503 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -487.430274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.430274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.430274 (E_RNA) where: Base-Base interactions energy: -348.492 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.142 local terms energy: -138.796709 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -472.810116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.810116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.810116 (E_RNA) where: Base-Base interactions energy: -329.661 where: short stacking energy: -133.437 Base-Backbone interact. energy: -0.001 local terms energy: -143.148642 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -464.493761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.493761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.493761 (E_RNA) where: Base-Base interactions energy: -328.436 where: short stacking energy: -129.454 Base-Backbone interact. energy: -0.005 local terms energy: -136.052118 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -41.091 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: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -453.397657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.397657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.397657 (E_RNA) where: Base-Base interactions energy: -317.072 where: short stacking energy: -126.374 Base-Backbone interact. energy: -0.135 local terms energy: -136.190970 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -36.954 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: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -461.719984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.719984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.719984 (E_RNA) where: Base-Base interactions energy: -322.409 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.001 local terms energy: -139.310574 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -438.756422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.756422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.756422 (E_RNA) where: Base-Base interactions energy: -317.268 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.088 local terms energy: -121.400034 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -32.676 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -430.260729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.260729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.260729 (E_RNA) where: Base-Base interactions energy: -302.610 where: short stacking energy: -112.061 Base-Backbone interact. energy: -0.213 local terms energy: -127.437321 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -34.174 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: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -420.115421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.115421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.115421 (E_RNA) where: Base-Base interactions energy: -304.364 where: short stacking energy: -121.676 Base-Backbone interact. energy: -1.645 local terms energy: -116.114984 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -410.072137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.072137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.072137 (E_RNA) where: Base-Base interactions energy: -288.882 where: short stacking energy: -120.752 Base-Backbone interact. energy: -0.005 local terms energy: -121.184966 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -35.221 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -113.519859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.519859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.519859 (E_RNA) where: Base-Base interactions energy: -55.344 where: short stacking energy: -30.629 Base-Backbone interact. energy: -0.051 local terms energy: -58.125110 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -8.609 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -489.029786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.029786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.029786 (E_RNA) where: Base-Base interactions energy: -343.333 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.409 local terms energy: -145.287355 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -462.436846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.436846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.436846 (E_RNA) where: Base-Base interactions energy: -327.509 where: short stacking energy: -132.182 Base-Backbone interact. energy: -0.009 local terms energy: -134.919459 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -463.815488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.815488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.815488 (E_RNA) where: Base-Base interactions energy: -332.839 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.002 local terms energy: -132.363723 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -446.188106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.188106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.188106 (E_RNA) where: Base-Base interactions energy: -312.739 where: short stacking energy: -125.806 Base-Backbone interact. energy: -0.037 local terms energy: -133.412198 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -480.742664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.742664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.742664 (E_RNA) where: Base-Base interactions energy: -342.858 where: short stacking energy: -141.280 Base-Backbone interact. energy: -0.003 local terms energy: -137.881822 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -446.609354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.609354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.609354 (E_RNA) where: Base-Base interactions energy: -317.657 where: short stacking energy: -120.375 Base-Backbone interact. energy: -0.295 local terms energy: -128.657635 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -433.579964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.579964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.579964 (E_RNA) where: Base-Base interactions energy: -304.988 where: short stacking energy: -118.418 Base-Backbone interact. energy: -1.280 local terms energy: -127.312322 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -36.591 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: 241 Temperature: 1.250000 Total energy: -413.538111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.538111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.538111 (E_RNA) where: Base-Base interactions energy: -299.296 where: short stacking energy: -115.038 Base-Backbone interact. energy: -0.286 local terms energy: -113.955151 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -35.377 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -366.438810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.438810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.438810 (E_RNA) where: Base-Base interactions energy: -247.978 where: short stacking energy: -95.890 Base-Backbone interact. energy: -0.315 local terms energy: -118.144889 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -114.342946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.342946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.342946 (E_RNA) where: Base-Base interactions energy: -34.726 where: short stacking energy: -24.823 Base-Backbone interact. energy: -1.436 local terms energy: -78.181201 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -476.210709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.210709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.210709 (E_RNA) where: Base-Base interactions energy: -329.633 where: short stacking energy: -133.531 Base-Backbone interact. energy: -0.001 local terms energy: -146.576318 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -43.017 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -475.764106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.764106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.764106 (E_RNA) where: Base-Base interactions energy: -334.247 where: short stacking energy: -134.018 Base-Backbone interact. energy: 0.042 local terms energy: -141.559404 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -470.230418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.230418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.230418 (E_RNA) where: Base-Base interactions energy: -333.811 where: short stacking energy: -132.184 Base-Backbone interact. energy: -0.001 local terms energy: -136.955842 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -449.798255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.798255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.798255 (E_RNA) where: Base-Base interactions energy: -317.826 where: short stacking energy: -122.844 Base-Backbone interact. energy: 0.735 local terms energy: -133.644319 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -453.536832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.536832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.536832 (E_RNA) where: Base-Base interactions energy: -319.204 where: short stacking energy: -134.268 Base-Backbone interact. energy: -0.201 local terms energy: -134.131920 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -40.058 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -447.433700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.433700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.433700 (E_RNA) where: Base-Base interactions energy: -314.450 where: short stacking energy: -119.274 Base-Backbone interact. energy: -0.158 local terms energy: -132.825739 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -424.564971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.564971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.564971 (E_RNA) where: Base-Base interactions energy: -312.953 where: short stacking energy: -123.080 Base-Backbone interact. energy: 1.600 local terms energy: -113.537298 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -392.686306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.686306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.686306 (E_RNA) where: Base-Base interactions energy: -274.441 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.927 local terms energy: -117.870517 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -371.367804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.367804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.367804 (E_RNA) where: Base-Base interactions energy: -263.255 where: short stacking energy: -104.020 Base-Backbone interact. energy: -0.004 local terms energy: -108.109429 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -113.407466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.407466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.407466 (E_RNA) where: Base-Base interactions energy: -37.524 where: short stacking energy: -37.524 Base-Backbone interact. energy: 1.394 local terms energy: -77.277800 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -7.678 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -491.050254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.050254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.050254 (E_RNA) where: Base-Base interactions energy: -347.129 where: short stacking energy: -133.028 Base-Backbone interact. energy: -0.138 local terms energy: -143.783353 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -44.216 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: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -465.120374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.120374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.120374 (E_RNA) where: Base-Base interactions energy: -335.748 where: short stacking energy: -137.754 Base-Backbone interact. energy: -0.016 local terms energy: -129.356401 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -39.590 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: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -471.676361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.676361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.676361 (E_RNA) where: Base-Base interactions energy: -335.031 where: short stacking energy: -130.022 Base-Backbone interact. energy: -0.178 local terms energy: -137.372311 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -450.139660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.139660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.139660 (E_RNA) where: Base-Base interactions energy: -325.443 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.125 local terms energy: -125.572689 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -445.638110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.638110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.638110 (E_RNA) where: Base-Base interactions energy: -317.466 where: short stacking energy: -119.801 Base-Backbone interact. energy: -0.296 local terms energy: -127.875605 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -456.923334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.923334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.923334 (E_RNA) where: Base-Base interactions energy: -320.599 where: short stacking energy: -112.900 Base-Backbone interact. energy: -1.189 local terms energy: -135.135717 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -432.889902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.889902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.889902 (E_RNA) where: Base-Base interactions energy: -314.484 where: short stacking energy: -124.781 Base-Backbone interact. energy: -0.011 local terms energy: -118.394972 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -391.269006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.269006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.269006 (E_RNA) where: Base-Base interactions energy: -284.286 where: short stacking energy: -115.594 Base-Backbone interact. energy: -0.011 local terms energy: -108.407608 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -420.850622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.850622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.850622 (E_RNA) where: Base-Base interactions energy: -309.118 where: short stacking energy: -121.609 Base-Backbone interact. energy: -0.036 local terms energy: -111.696103 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -113.228778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.228778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.228778 (E_RNA) where: Base-Base interactions energy: -36.477 where: short stacking energy: -33.075 Base-Backbone interact. energy: 1.468 local terms energy: -78.220620 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -11.568 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: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -487.581931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.581931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.581931 (E_RNA) where: Base-Base interactions energy: -343.103 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.125 local terms energy: -144.353797 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -42.450 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: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -472.876286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.876286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.876286 (E_RNA) where: Base-Base interactions energy: -342.663 where: short stacking energy: -130.493 Base-Backbone interact. energy: -0.160 local terms energy: -130.054058 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -39.086 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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -477.292269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.292269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.292269 (E_RNA) where: Base-Base interactions energy: -341.155 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.004 local terms energy: -136.132383 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -463.152803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.152803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.152803 (E_RNA) where: Base-Base interactions energy: -326.512 where: short stacking energy: -134.169 Base-Backbone interact. energy: -0.004 local terms energy: -137.622788 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -455.497774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.497774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.497774 (E_RNA) where: Base-Base interactions energy: -326.504 where: short stacking energy: -131.410 Base-Backbone interact. energy: -0.521 local terms energy: -128.472391 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -36.351 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -457.598855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.598855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.598855 (E_RNA) where: Base-Base interactions energy: -327.013 where: short stacking energy: -130.331 Base-Backbone interact. energy: -0.004 local terms energy: -130.581382 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -430.113211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.113211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.113211 (E_RNA) where: Base-Base interactions energy: -318.305 where: short stacking energy: -117.020 Base-Backbone interact. energy: -0.522 local terms energy: -113.877103 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -399.112900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.112900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.112900 (E_RNA) where: Base-Base interactions energy: -277.483 where: short stacking energy: -108.928 Base-Backbone interact. energy: -0.100 local terms energy: -121.529573 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -35.672 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: 244 Temperature: 1.300000 Total energy: -421.360063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.360063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.360063 (E_RNA) where: Base-Base interactions energy: -295.775 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.850 local terms energy: -124.735267 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -34.863 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: 244 Temperature: 1.350000 Total energy: -110.406354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.406354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.406354 (E_RNA) where: Base-Base interactions energy: -35.185 where: short stacking energy: -24.376 Base-Backbone interact. energy: -0.300 local terms energy: -74.921340 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -487.435246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.435246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.435246 (E_RNA) where: Base-Base interactions energy: -349.121 where: short stacking energy: -131.291 Base-Backbone interact. energy: -0.164 local terms energy: -138.149739 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -42.034 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: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -468.101403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.101403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.101403 (E_RNA) where: Base-Base interactions energy: -331.060 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.196 local terms energy: -136.845159 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -39.950 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: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -478.523341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.523341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.523341 (E_RNA) where: Base-Base interactions energy: -343.984 where: short stacking energy: -131.371 Base-Backbone interact. energy: 0.085 local terms energy: -134.624638 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -458.248120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.248120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.248120 (E_RNA) where: Base-Base interactions energy: -325.920 where: short stacking energy: -128.569 Base-Backbone interact. energy: -0.334 local terms energy: -131.994066 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -443.998493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.998493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.998493 (E_RNA) where: Base-Base interactions energy: -322.678 where: short stacking energy: -117.104 Base-Backbone interact. energy: -0.238 local terms energy: -121.082145 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -35.012 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: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -433.427431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.427431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.427431 (E_RNA) where: Base-Base interactions energy: -321.312 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.120 local terms energy: -111.995655 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -442.873098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.873098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.873098 (E_RNA) where: Base-Base interactions energy: -309.263 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.490 local terms energy: -133.120582 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -38.421 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: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -424.308170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.308170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.308170 (E_RNA) where: Base-Base interactions energy: -302.526 where: short stacking energy: -118.380 Base-Backbone interact. energy: -0.046 local terms energy: -123.369314 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -383.089647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.089647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.089647 (E_RNA) where: Base-Base interactions energy: -271.014 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.364 local terms energy: -112.201753 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -105.806073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.806073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.806073 (E_RNA) where: Base-Base interactions energy: -40.178 where: short stacking energy: -26.117 Base-Backbone interact. energy: -0.660 local terms energy: -64.967474 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -10.808 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -500.723886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.723886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.723886 (E_RNA) where: Base-Base interactions energy: -350.833 where: short stacking energy: -130.364 Base-Backbone interact. energy: -0.163 local terms energy: -149.727816 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -44.297 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -478.002378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.002378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.002378 (E_RNA) where: Base-Base interactions energy: -335.686 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.002 local terms energy: -142.860250 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -470.974117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.974117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.974117 (E_RNA) where: Base-Base interactions energy: -344.387 where: short stacking energy: -127.494 Base-Backbone interact. energy: -0.174 local terms energy: -126.413247 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -462.344917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.344917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.344917 (E_RNA) where: Base-Base interactions energy: -320.540 where: short stacking energy: -134.341 Base-Backbone interact. energy: -0.028 local terms energy: -142.422283 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -430.965995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.965995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.965995 (E_RNA) where: Base-Base interactions energy: -307.212 where: short stacking energy: -115.857 Base-Backbone interact. energy: -0.002 local terms energy: -123.752584 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -39.135 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -441.990573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.990573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.990573 (E_RNA) where: Base-Base interactions energy: -322.328 where: short stacking energy: -129.954 Base-Backbone interact. energy: -0.509 local terms energy: -119.153397 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -428.442779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.442779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.442779 (E_RNA) where: Base-Base interactions energy: -310.310 where: short stacking energy: -114.021 Base-Backbone interact. energy: -0.128 local terms energy: -118.004689 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -405.063422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.063422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.063422 (E_RNA) where: Base-Base interactions energy: -301.374 where: short stacking energy: -111.884 Base-Backbone interact. energy: 1.194 local terms energy: -104.884079 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -30.923 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -385.937635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.937635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.937635 (E_RNA) where: Base-Base interactions energy: -270.143 where: short stacking energy: -105.054 Base-Backbone interact. energy: -0.080 local terms energy: -116.500606 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -130.303013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.303013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.303013 (E_RNA) where: Base-Base interactions energy: -56.740 where: short stacking energy: -43.278 Base-Backbone interact. energy: 3.109 local terms energy: -76.671375 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -16.888 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: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -487.211879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.211879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.211879 (E_RNA) where: Base-Base interactions energy: -350.713 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.037 local terms energy: -136.461755 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -41.463 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -484.000171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.000171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.000171 (E_RNA) where: Base-Base interactions energy: -342.835 where: short stacking energy: -126.984 Base-Backbone interact. energy: -0.129 local terms energy: -141.036131 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -40.485 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -473.645978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.645978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.645978 (E_RNA) where: Base-Base interactions energy: -333.306 where: short stacking energy: -140.963 Base-Backbone interact. energy: -0.043 local terms energy: -140.297253 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -43.006 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -467.343441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.343441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.343441 (E_RNA) where: Base-Base interactions energy: -337.638 where: short stacking energy: -130.076 Base-Backbone interact. energy: -0.181 local terms energy: -129.524795 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -443.960696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.960696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.960696 (E_RNA) where: Base-Base interactions energy: -316.973 where: short stacking energy: -129.031 Base-Backbone interact. energy: -0.006 local terms energy: -127.690595 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -456.810155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.810155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.810155 (E_RNA) where: Base-Base interactions energy: -317.240 where: short stacking energy: -118.521 Base-Backbone interact. energy: -0.072 local terms energy: -139.498271 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -433.926429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.926429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.926429 (E_RNA) where: Base-Base interactions energy: -312.058 where: short stacking energy: -118.594 Base-Backbone interact. energy: -0.007 local terms energy: -121.860643 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -36.972 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -394.466157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.466157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.466157 (E_RNA) where: Base-Base interactions energy: -272.405 where: short stacking energy: -105.162 Base-Backbone interact. energy: -0.236 local terms energy: -121.825484 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -381.079980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.079980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.079980 (E_RNA) where: Base-Base interactions energy: -260.099 where: short stacking energy: -102.747 Base-Backbone interact. energy: -0.001 local terms energy: -120.980384 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -29.678 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -112.779564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.779564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.779564 (E_RNA) where: Base-Base interactions energy: -32.629 where: short stacking energy: -28.772 Base-Backbone interact. energy: -1.594 local terms energy: -78.556175 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -0.878 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: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -477.763606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.763606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.763606 (E_RNA) where: Base-Base interactions energy: -332.995 where: short stacking energy: -138.359 Base-Backbone interact. energy: -0.003 local terms energy: -144.765427 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -43.036 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: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -483.997546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.997546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.997546 (E_RNA) where: Base-Base interactions energy: -350.549 where: short stacking energy: -136.762 Base-Backbone interact. energy: -0.031 local terms energy: -134.809252 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -466.521733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.521733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.521733 (E_RNA) where: Base-Base interactions energy: -321.634 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.001 local terms energy: -144.886855 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -465.936751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.936751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.936751 (E_RNA) where: Base-Base interactions energy: -334.506 where: short stacking energy: -137.268 Base-Backbone interact. energy: -0.001 local terms energy: -131.429423 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -456.729521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.729521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.729521 (E_RNA) where: Base-Base interactions energy: -320.237 where: short stacking energy: -128.114 Base-Backbone interact. energy: -0.203 local terms energy: -136.289712 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -41.633 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: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -441.875783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.875783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.875783 (E_RNA) where: Base-Base interactions energy: -314.060 where: short stacking energy: -119.551 Base-Backbone interact. energy: -0.002 local terms energy: -128.052298 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -438.788220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.788220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.788220 (E_RNA) where: Base-Base interactions energy: -316.793 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.119 local terms energy: -125.068435 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -390.225682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.225682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.225682 (E_RNA) where: Base-Base interactions energy: -270.222 where: short stacking energy: -107.486 Base-Backbone interact. energy: 1.103 local terms energy: -121.106028 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -351.825337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.825337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.825337 (E_RNA) where: Base-Base interactions energy: -252.915 where: short stacking energy: -92.341 Base-Backbone interact. energy: -0.635 local terms energy: -98.275300 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -17.607 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -117.989129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.989129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.989129 (E_RNA) where: Base-Base interactions energy: -39.049 where: short stacking energy: -29.336 Base-Backbone interact. energy: 0.621 local terms energy: -79.560840 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -11.560 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: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -476.152108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.152108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.152108 (E_RNA) where: Base-Base interactions energy: -331.649 where: short stacking energy: -131.441 Base-Backbone interact. energy: -0.102 local terms energy: -144.401654 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -487.555506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.555506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.555506 (E_RNA) where: Base-Base interactions energy: -350.700 where: short stacking energy: -142.414 Base-Backbone interact. energy: -0.002 local terms energy: -136.853523 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -43.525 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -470.438826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.438826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.438826 (E_RNA) where: Base-Base interactions energy: -333.452 where: short stacking energy: -125.596 Base-Backbone interact. energy: -0.074 local terms energy: -136.955499 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -460.239693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.239693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.239693 (E_RNA) where: Base-Base interactions energy: -323.292 where: short stacking energy: -128.924 Base-Backbone interact. energy: -0.001 local terms energy: -136.947376 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -42.138 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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -447.806309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.806309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.806309 (E_RNA) where: Base-Base interactions energy: -316.300 where: short stacking energy: -128.255 Base-Backbone interact. energy: -0.002 local terms energy: -131.504312 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -39.368 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: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -448.954724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.954724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.954724 (E_RNA) where: Base-Base interactions energy: -324.269 where: short stacking energy: -136.454 Base-Backbone interact. energy: -0.011 local terms energy: -124.674986 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -423.084069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.084069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.084069 (E_RNA) where: Base-Base interactions energy: -309.933 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.025 local terms energy: -113.126366 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -351.103414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.103414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.103414 (E_RNA) where: Base-Base interactions energy: -247.286 where: short stacking energy: -93.004 Base-Backbone interact. energy: -0.229 local terms energy: -108.728158 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -353.688670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.688670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.688670 (E_RNA) where: Base-Base interactions energy: -251.896 where: short stacking energy: -93.462 Base-Backbone interact. energy: 3.281 local terms energy: -106.758403 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -116.922145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.922145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.922145 (E_RNA) where: Base-Base interactions energy: -50.512 where: short stacking energy: -26.408 Base-Backbone interact. energy: 0.032 local terms energy: -66.442729 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: 13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -472.950723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.950723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.950723 (E_RNA) where: Base-Base interactions energy: -332.396 where: short stacking energy: -134.012 Base-Backbone interact. energy: -0.000 local terms energy: -140.554082 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -41.760 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -466.068776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.068776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.068776 (E_RNA) where: Base-Base interactions energy: -330.202 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.053 local terms energy: -135.813298 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -467.600982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.600982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.600982 (E_RNA) where: Base-Base interactions energy: -332.565 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.645 local terms energy: -136.219080 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -461.032066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.032066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.032066 (E_RNA) where: Base-Base interactions energy: -329.659 where: short stacking energy: -126.674 Base-Backbone interact. energy: -0.044 local terms energy: -132.205109 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -449.882760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.882760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.882760 (E_RNA) where: Base-Base interactions energy: -324.297 where: short stacking energy: -128.719 Base-Backbone interact. energy: -0.015 local terms energy: -125.570744 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -448.808471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.808471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.808471 (E_RNA) where: Base-Base interactions energy: -314.561 where: short stacking energy: -124.337 Base-Backbone interact. energy: 0.425 local terms energy: -135.443607 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -406.260713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.260713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.260713 (E_RNA) where: Base-Base interactions energy: -280.479 where: short stacking energy: -115.553 Base-Backbone interact. energy: 1.092 local terms energy: -126.873256 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -34.591 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: 250 Temperature: 1.250000 Total energy: -415.284872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.284872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.284872 (E_RNA) where: Base-Base interactions energy: -291.850 where: short stacking energy: -114.233 Base-Backbone interact. energy: -0.486 local terms energy: -122.948667 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -36.479 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -388.832105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.832105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.832105 (E_RNA) where: Base-Base interactions energy: -268.613 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.545 local terms energy: -119.674200 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -119.278978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.278978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.278978 (E_RNA) where: Base-Base interactions energy: -53.609 where: short stacking energy: -33.834 Base-Backbone interact. energy: 0.991 local terms energy: -66.660795 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -6.836 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: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -475.328440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.328440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.328440 (E_RNA) where: Base-Base interactions energy: -338.856 where: short stacking energy: -136.189 Base-Backbone interact. energy: -0.001 local terms energy: -136.470695 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -468.174784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.174784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.174784 (E_RNA) where: Base-Base interactions energy: -328.338 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.001 local terms energy: -139.835677 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -464.716412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.716412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.716412 (E_RNA) where: Base-Base interactions energy: -338.428 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.004 local terms energy: -126.465938 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -456.163661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.163661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.163661 (E_RNA) where: Base-Base interactions energy: -322.907 where: short stacking energy: -129.697 Base-Backbone interact. energy: -0.010 local terms energy: -133.246117 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -446.105750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.105750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.105750 (E_RNA) where: Base-Base interactions energy: -317.520 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.001 local terms energy: -128.584259 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -39.882 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: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -423.056469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.056469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.056469 (E_RNA) where: Base-Base interactions energy: -306.064 where: short stacking energy: -113.728 Base-Backbone interact. energy: -0.686 local terms energy: -116.438331 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -411.277773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.277773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.277773 (E_RNA) where: Base-Base interactions energy: -293.382 where: short stacking energy: -109.029 Base-Backbone interact. energy: -0.152 local terms energy: -117.744018 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -35.249 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: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -425.908311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.908311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.908311 (E_RNA) where: Base-Base interactions energy: -299.194 where: short stacking energy: -120.103 Base-Backbone interact. energy: -0.006 local terms energy: -126.708647 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -430.440822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.440822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.440822 (E_RNA) where: Base-Base interactions energy: -302.771 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.003 local terms energy: -127.667028 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -112.365968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.365968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.365968 (E_RNA) where: Base-Base interactions energy: -56.328 where: short stacking energy: -43.843 Base-Backbone interact. energy: 1.098 local terms energy: -58.222707 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: 0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -492.479109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.479109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479109 (E_RNA) where: Base-Base interactions energy: -344.378 where: short stacking energy: -140.395 Base-Backbone interact. energy: -0.003 local terms energy: -148.434598 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -476.772279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.772279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.772279 (E_RNA) where: Base-Base interactions energy: -329.307 where: short stacking energy: -131.236 Base-Backbone interact. energy: -0.708 local terms energy: -146.756632 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -40.961 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -465.951724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.951724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.951724 (E_RNA) where: Base-Base interactions energy: -330.861 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.001 local terms energy: -135.616337 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -459.220223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.220223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.220223 (E_RNA) where: Base-Base interactions energy: -322.478 where: short stacking energy: -126.813 Base-Backbone interact. energy: -0.218 local terms energy: -136.524697 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -449.486397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.486397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.486397 (E_RNA) where: Base-Base interactions energy: -320.277 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.096 local terms energy: -129.113226 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -40.398 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -433.930780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.930780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.930780 (E_RNA) where: Base-Base interactions energy: -304.721 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.025 local terms energy: -129.185033 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -423.317857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.317857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.317857 (E_RNA) where: Base-Base interactions energy: -299.610 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.002 local terms energy: -123.706134 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -38.154 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -383.734627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.734627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.734627 (E_RNA) where: Base-Base interactions energy: -265.734 where: short stacking energy: -107.063 Base-Backbone interact. energy: 0.330 local terms energy: -118.329974 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -32.090 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: 252 Temperature: 1.300000 Total energy: -422.853941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.853941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.853941 (E_RNA) where: Base-Base interactions energy: -294.192 where: short stacking energy: -114.829 Base-Backbone interact. energy: -0.088 local terms energy: -128.574257 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -40.133 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: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -113.843958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.843958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.843958 (E_RNA) where: Base-Base interactions energy: -40.546 where: short stacking energy: -31.952 Base-Backbone interact. energy: -0.760 local terms energy: -72.537071 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -17.819 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -476.316500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.316500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.316500 (E_RNA) where: Base-Base interactions energy: -339.580 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.009 local terms energy: -139.584002 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -465.248833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.248833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.248833 (E_RNA) where: Base-Base interactions energy: -330.614 where: short stacking energy: -128.669 Base-Backbone interact. energy: -0.282 local terms energy: -134.352590 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -39.832 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: 253 Temperature: 1.000000 Total energy: -468.916064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.916064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.916064 (E_RNA) where: Base-Base interactions energy: -327.757 where: short stacking energy: -128.105 Base-Backbone interact. energy: -0.100 local terms energy: -141.058215 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -458.150258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.150258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.150258 (E_RNA) where: Base-Base interactions energy: -323.335 where: short stacking energy: -128.491 Base-Backbone interact. energy: -0.211 local terms energy: -134.604651 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -38.655 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -448.877650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.877650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.877650 (E_RNA) where: Base-Base interactions energy: -325.540 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.103 local terms energy: -123.334680 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -438.259413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.259413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.259413 (E_RNA) where: Base-Base interactions energy: -316.360 where: short stacking energy: -127.166 Base-Backbone interact. energy: -0.251 local terms energy: -121.648897 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -431.575421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.575421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.575421 (E_RNA) where: Base-Base interactions energy: -302.256 where: short stacking energy: -116.795 Base-Backbone interact. energy: -0.776 local terms energy: -128.543495 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -33.967 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: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -423.839949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.839949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.839949 (E_RNA) where: Base-Base interactions energy: -308.189 where: short stacking energy: -123.330 Base-Backbone interact. energy: -0.467 local terms energy: -116.739017 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -375.886111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.886111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.886111 (E_RNA) where: Base-Base interactions energy: -258.628 where: short stacking energy: -96.146 Base-Backbone interact. energy: -0.003 local terms energy: -118.893397 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -136.963915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.963915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.963915 (E_RNA) where: Base-Base interactions energy: -53.771 where: short stacking energy: -29.331 Base-Backbone interact. energy: -1.808 local terms energy: -81.571180 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -13.268 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: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -485.557115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.557115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.557115 (E_RNA) where: Base-Base interactions energy: -342.951 where: short stacking energy: -132.860 Base-Backbone interact. energy: -0.098 local terms energy: -143.423549 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -464.087526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.087526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.087526 (E_RNA) where: Base-Base interactions energy: -329.462 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.008 local terms energy: -134.951384 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -465.824289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.824289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.824289 (E_RNA) where: Base-Base interactions energy: -332.136 where: short stacking energy: -129.590 Base-Backbone interact. energy: -0.000 local terms energy: -133.687721 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -39.068 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: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -457.420754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.420754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.420754 (E_RNA) where: Base-Base interactions energy: -320.804 where: short stacking energy: -129.126 Base-Backbone interact. energy: -0.101 local terms energy: -136.516535 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.339 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: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -434.925068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.925068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.925068 (E_RNA) where: Base-Base interactions energy: -318.838 where: short stacking energy: -124.627 Base-Backbone interact. energy: -0.058 local terms energy: -117.317838 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -432.213234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.213234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.213234 (E_RNA) where: Base-Base interactions energy: -304.981 where: short stacking energy: -118.042 Base-Backbone interact. energy: -0.317 local terms energy: -126.914820 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -424.641766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.641766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.641766 (E_RNA) where: Base-Base interactions energy: -299.394 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.184 local terms energy: -125.063972 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -38.941 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: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -425.210976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.210976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.210976 (E_RNA) where: Base-Base interactions energy: -304.900 where: short stacking energy: -118.262 Base-Backbone interact. energy: -0.002 local terms energy: -120.556679 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -357.704079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.704079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.704079 (E_RNA) where: Base-Base interactions energy: -250.909 where: short stacking energy: -100.714 Base-Backbone interact. energy: -0.140 local terms energy: -106.654395 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -111.645926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.645926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.645926 (E_RNA) where: Base-Base interactions energy: -31.941 where: short stacking energy: -27.831 Base-Backbone interact. energy: -0.377 local terms energy: -80.203063 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -484.849389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.849389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.849389 (E_RNA) where: Base-Base interactions energy: -341.552 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.000 local terms energy: -143.296951 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -475.748840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.748840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.748840 (E_RNA) where: Base-Base interactions energy: -341.172 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.208 local terms energy: -134.369090 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -463.270009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.270009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.270009 (E_RNA) where: Base-Base interactions energy: -324.237 where: short stacking energy: -126.285 Base-Backbone interact. energy: -0.139 local terms energy: -139.155287 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -450.860469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.860469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.860469 (E_RNA) where: Base-Base interactions energy: -312.381 where: short stacking energy: -122.363 Base-Backbone interact. energy: -1.396 local terms energy: -137.133926 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -451.562108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.562108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.562108 (E_RNA) where: Base-Base interactions energy: -316.701 where: short stacking energy: -119.154 Base-Backbone interact. energy: -0.296 local terms energy: -134.565096 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -447.876016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.876016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.876016 (E_RNA) where: Base-Base interactions energy: -323.699 where: short stacking energy: -129.043 Base-Backbone interact. energy: 0.226 local terms energy: -124.934118 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -398.445840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.445840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.445840 (E_RNA) where: Base-Base interactions energy: -286.705 where: short stacking energy: -106.080 Base-Backbone interact. energy: -0.051 local terms energy: -111.690223 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -33.817 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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -421.458848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.458848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.458848 (E_RNA) where: Base-Base interactions energy: -303.193 where: short stacking energy: -114.814 Base-Backbone interact. energy: 1.012 local terms energy: -119.277769 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -33.623 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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -363.616865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.616865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.616865 (E_RNA) where: Base-Base interactions energy: -262.692 where: short stacking energy: -96.268 Base-Backbone interact. energy: -1.020 local terms energy: -100.005527 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -117.935954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.935954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.935954 (E_RNA) where: Base-Base interactions energy: -32.009 where: short stacking energy: -27.119 Base-Backbone interact. energy: -0.401 local terms energy: -85.525767 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -484.319274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.319274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.319274 (E_RNA) where: Base-Base interactions energy: -342.844 where: short stacking energy: -132.831 Base-Backbone interact. energy: -0.089 local terms energy: -141.385940 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -480.908291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.908291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.908291 (E_RNA) where: Base-Base interactions energy: -340.294 where: short stacking energy: -137.094 Base-Backbone interact. energy: -0.001 local terms energy: -141.451953 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -470.033213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.033213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.033213 (E_RNA) where: Base-Base interactions energy: -333.098 where: short stacking energy: -127.629 Base-Backbone interact. energy: -0.228 local terms energy: -136.707448 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -37.353 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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -450.920070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.920070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.920070 (E_RNA) where: Base-Base interactions energy: -327.981 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.006 local terms energy: -123.026648 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -464.842254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.842254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.842254 (E_RNA) where: Base-Base interactions energy: -335.474 where: short stacking energy: -127.069 Base-Backbone interact. energy: -0.007 local terms energy: -129.360662 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -437.114147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.114147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.114147 (E_RNA) where: Base-Base interactions energy: -314.365 where: short stacking energy: -119.272 Base-Backbone interact. energy: -1.439 local terms energy: -121.309470 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -34.054 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: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -396.797794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.797794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.797794 (E_RNA) where: Base-Base interactions energy: -283.502 where: short stacking energy: -117.668 Base-Backbone interact. energy: -0.056 local terms energy: -113.577567 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -376.295404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.295404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.295404 (E_RNA) where: Base-Base interactions energy: -273.277 where: short stacking energy: -105.825 Base-Backbone interact. energy: 3.854 local terms energy: -106.872179 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -30.940 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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -334.184099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.184099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.184099 (E_RNA) where: Base-Base interactions energy: -240.100 where: short stacking energy: -92.814 Base-Backbone interact. energy: -0.172 local terms energy: -93.912207 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -115.745668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.745668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.745668 (E_RNA) where: Base-Base interactions energy: -46.686 where: short stacking energy: -32.930 Base-Backbone interact. energy: -1.059 local terms energy: -67.999774 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: 1.781 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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -481.951842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.951842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.951842 (E_RNA) where: Base-Base interactions energy: -339.568 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.013 local terms energy: -142.370714 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -41.744 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -469.796957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.796957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.796957 (E_RNA) where: Base-Base interactions energy: -329.615 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.630 local terms energy: -140.904092 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -474.265498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.265498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.265498 (E_RNA) where: Base-Base interactions energy: -327.387 where: short stacking energy: -131.249 Base-Backbone interact. energy: 0.109 local terms energy: -146.987434 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -42.552 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -452.802968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.802968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.802968 (E_RNA) where: Base-Base interactions energy: -311.622 where: short stacking energy: -124.859 Base-Backbone interact. energy: -0.164 local terms energy: -141.017158 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -38.752 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: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -443.029811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.029811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.029811 (E_RNA) where: Base-Base interactions energy: -300.070 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.019 local terms energy: -142.940629 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -40.718 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -435.375288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.375288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.375288 (E_RNA) where: Base-Base interactions energy: -311.054 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.239 local terms energy: -124.083008 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -449.091352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.091352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.091352 (E_RNA) where: Base-Base interactions energy: -320.139 where: short stacking energy: -122.203 Base-Backbone interact. energy: -0.075 local terms energy: -128.877722 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -362.870984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.870984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.870984 (E_RNA) where: Base-Base interactions energy: -257.046 where: short stacking energy: -96.991 Base-Backbone interact. energy: -0.272 local terms energy: -107.368478 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -331.966252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.966252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.966252 (E_RNA) where: Base-Base interactions energy: -243.165 where: short stacking energy: -91.083 Base-Backbone interact. energy: -0.104 local terms energy: -88.697046 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -2.985 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -110.279770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.279770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.279770 (E_RNA) where: Base-Base interactions energy: -52.339 where: short stacking energy: -32.746 Base-Backbone interact. energy: -0.142 local terms energy: -57.798644 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -5.699 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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -473.102668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.102668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.102668 (E_RNA) where: Base-Base interactions energy: -335.161 where: short stacking energy: -129.557 Base-Backbone interact. energy: -0.112 local terms energy: -137.829482 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -472.418262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.418262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.418262 (E_RNA) where: Base-Base interactions energy: -328.481 where: short stacking energy: -128.798 Base-Backbone interact. energy: -0.002 local terms energy: -143.935780 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -38.554 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -474.734156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.734156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.734156 (E_RNA) where: Base-Base interactions energy: -326.866 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.453 local terms energy: -147.519994 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -465.063162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.063162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.063162 (E_RNA) where: Base-Base interactions energy: -330.865 where: short stacking energy: -135.586 Base-Backbone interact. energy: -0.181 local terms energy: -134.017462 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -451.560140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.560140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.560140 (E_RNA) where: Base-Base interactions energy: -324.761 where: short stacking energy: -132.617 Base-Backbone interact. energy: -0.601 local terms energy: -126.197917 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -438.655221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.655221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.655221 (E_RNA) where: Base-Base interactions energy: -309.584 where: short stacking energy: -122.611 Base-Backbone interact. energy: 2.968 local terms energy: -132.039566 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -449.608809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.608809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.608809 (E_RNA) where: Base-Base interactions energy: -325.555 where: short stacking energy: -123.448 Base-Backbone interact. energy: -0.008 local terms energy: -124.380578 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -345.207537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.207537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.207537 (E_RNA) where: Base-Base interactions energy: -234.443 where: short stacking energy: -86.627 Base-Backbone interact. energy: 0.071 local terms energy: -112.752697 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -296.812708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.812708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.812708 (E_RNA) where: Base-Base interactions energy: -205.332 where: short stacking energy: -87.230 Base-Backbone interact. energy: -0.541 local terms energy: -90.939666 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -114.916102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.916102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.916102 (E_RNA) where: Base-Base interactions energy: -38.933 where: short stacking energy: -26.321 Base-Backbone interact. energy: -0.249 local terms energy: -75.733967 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: 0.734 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: 259 Temperature: 0.900000 Total energy: -475.600026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.600026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.600026 (E_RNA) where: Base-Base interactions energy: -343.340 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.095 local terms energy: -132.202590 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -472.463379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.463379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.463379 (E_RNA) where: Base-Base interactions energy: -330.821 where: short stacking energy: -132.313 Base-Backbone interact. energy: -0.118 local terms energy: -141.759408 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -472.987736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.987736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.987736 (E_RNA) where: Base-Base interactions energy: -334.921 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.000 local terms energy: -138.212956 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -460.966931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.966931 (E_RNA) where: Base-Base interactions energy: -326.770 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.904 local terms energy: -133.342565 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -442.997299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.997299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.997299 (E_RNA) where: Base-Base interactions energy: -317.542 where: short stacking energy: -125.469 Base-Backbone interact. energy: -0.011 local terms energy: -125.443852 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -36.103 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: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -450.944180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.944180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.944180 (E_RNA) where: Base-Base interactions energy: -319.313 where: short stacking energy: -110.963 Base-Backbone interact. energy: -0.108 local terms energy: -131.522447 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -433.336920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.336920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.336920 (E_RNA) where: Base-Base interactions energy: -302.928 where: short stacking energy: -109.563 Base-Backbone interact. energy: -0.217 local terms energy: -130.191314 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -339.621372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.621372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.621372 (E_RNA) where: Base-Base interactions energy: -230.219 where: short stacking energy: -99.237 Base-Backbone interact. energy: -0.217 local terms energy: -109.185488 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -24.681 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -307.663065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.663065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.663065 (E_RNA) where: Base-Base interactions energy: -204.735 where: short stacking energy: -80.676 Base-Backbone interact. energy: 0.263 local terms energy: -105.438267 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -116.255013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.255013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.255013 (E_RNA) where: Base-Base interactions energy: -40.115 where: short stacking energy: -23.347 Base-Backbone interact. energy: -1.053 local terms energy: -75.087515 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -478.909229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.909229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.909229 (E_RNA) where: Base-Base interactions energy: -341.669 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.226 local terms energy: -137.171481 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -470.871250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.871250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.871250 (E_RNA) where: Base-Base interactions energy: -330.854 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.046 local terms energy: -140.628747 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -480.687007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.687007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.687007 (E_RNA) where: Base-Base interactions energy: -335.876 where: short stacking energy: -130.187 Base-Backbone interact. energy: -0.007 local terms energy: -144.803480 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -462.499362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.499362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.499362 (E_RNA) where: Base-Base interactions energy: -332.017 where: short stacking energy: -138.100 Base-Backbone interact. energy: -0.027 local terms energy: -130.455920 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -42.297 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: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -449.407481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.407481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.407481 (E_RNA) where: Base-Base interactions energy: -307.090 where: short stacking energy: -113.512 Base-Backbone interact. energy: 0.092 local terms energy: -143.416831 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -429.850572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.850572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.850572 (E_RNA) where: Base-Base interactions energy: -316.920 where: short stacking energy: -126.757 Base-Backbone interact. energy: 0.394 local terms energy: -113.333533 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -8.382 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -427.228767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.228767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.228767 (E_RNA) where: Base-Base interactions energy: -308.720 where: short stacking energy: -127.273 Base-Backbone interact. energy: -0.211 local terms energy: -118.618130 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -325.622182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.622182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.622182 (E_RNA) where: Base-Base interactions energy: -215.735 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.160 local terms energy: -109.958529 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -333.937489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.937489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.937489 (E_RNA) where: Base-Base interactions energy: -231.593 where: short stacking energy: -89.676 Base-Backbone interact. energy: 0.515 local terms energy: -103.248091 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -113.804116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.804116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.804116 (E_RNA) where: Base-Base interactions energy: -28.166 where: short stacking energy: -27.108 Base-Backbone interact. energy: -0.265 local terms energy: -85.372454 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: 4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -468.453179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.453179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.453179 (E_RNA) where: Base-Base interactions energy: -333.726 where: short stacking energy: -129.675 Base-Backbone interact. energy: -0.295 local terms energy: -134.432021 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -40.867 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: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -480.296662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.296662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.296662 (E_RNA) where: Base-Base interactions energy: -339.379 where: short stacking energy: -124.978 Base-Backbone interact. energy: -0.081 local terms energy: -140.836395 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -462.726629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.726629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.726629 (E_RNA) where: Base-Base interactions energy: -329.164 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.012 local terms energy: -133.549714 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -459.673821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.673821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.673821 (E_RNA) where: Base-Base interactions energy: -320.003 where: short stacking energy: -126.907 Base-Backbone interact. energy: -0.077 local terms energy: -139.594324 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -448.669830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.669830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.669830 (E_RNA) where: Base-Base interactions energy: -321.005 where: short stacking energy: -133.555 Base-Backbone interact. energy: -0.076 local terms energy: -127.588625 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -41.191 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -446.388132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.388132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.388132 (E_RNA) where: Base-Base interactions energy: -311.437 where: short stacking energy: -118.732 Base-Backbone interact. energy: -0.116 local terms energy: -134.834744 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -429.909028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.909028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.909028 (E_RNA) where: Base-Base interactions energy: -312.984 where: short stacking energy: -119.122 Base-Backbone interact. energy: 1.838 local terms energy: -118.762585 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -33.814 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -376.145879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.145879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.145879 (E_RNA) where: Base-Base interactions energy: -270.514 where: short stacking energy: -101.626 Base-Backbone interact. energy: 0.472 local terms energy: -106.128994 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -333.233980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.233980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.233980 (E_RNA) where: Base-Base interactions energy: -222.076 where: short stacking energy: -95.343 Base-Backbone interact. energy: -0.357 local terms energy: -110.800880 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -111.597097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.597097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.597097 (E_RNA) where: Base-Base interactions energy: -35.358 where: short stacking energy: -32.598 Base-Backbone interact. energy: -0.935 local terms energy: -75.304102 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -1.856 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -487.710630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.710630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.710630 (E_RNA) where: Base-Base interactions energy: -341.573 where: short stacking energy: -126.911 Base-Backbone interact. energy: 0.078 local terms energy: -146.215696 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -475.885415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.885415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.885415 (E_RNA) where: Base-Base interactions energy: -334.455 where: short stacking energy: -132.072 Base-Backbone interact. energy: -0.116 local terms energy: -141.315254 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -462.801131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.801131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.801131 (E_RNA) where: Base-Base interactions energy: -327.593 where: short stacking energy: -129.922 Base-Backbone interact. energy: -0.001 local terms energy: -136.413843 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -465.278894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.278894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.278894 (E_RNA) where: Base-Base interactions energy: -324.071 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.798 local terms energy: -140.410465 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -457.065816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.065816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.065816 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -121.754 Base-Backbone interact. energy: -0.201 local terms energy: -133.773895 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -39.202 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -430.478248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.478248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.478248 (E_RNA) where: Base-Base interactions energy: -311.749 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.198 local terms energy: -118.535202 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -423.943190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.943190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.943190 (E_RNA) where: Base-Base interactions energy: -298.230 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.205 local terms energy: -125.508925 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -36.443 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -358.695855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.695855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.695855 (E_RNA) where: Base-Base interactions energy: -246.881 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.144 local terms energy: -111.670684 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -319.970782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.970782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.970782 (E_RNA) where: Base-Base interactions energy: -208.920 where: short stacking energy: -91.239 Base-Backbone interact. energy: -0.095 local terms energy: -111.181244 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -112.266362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.266362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.266362 (E_RNA) where: Base-Base interactions energy: -32.692 where: short stacking energy: -32.692 Base-Backbone interact. energy: -0.223 local terms energy: -79.352028 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: 1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -494.180541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.180541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.180541 (E_RNA) where: Base-Base interactions energy: -359.309 where: short stacking energy: -139.033 Base-Backbone interact. energy: -0.523 local terms energy: -134.905111 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -481.532173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.532173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.532173 (E_RNA) where: Base-Base interactions energy: -335.897 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.004 local terms energy: -145.787490 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -460.555474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.555474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.555474 (E_RNA) where: Base-Base interactions energy: -326.955 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.091 local terms energy: -133.509965 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -454.095566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.095566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.095566 (E_RNA) where: Base-Base interactions energy: -315.910 where: short stacking energy: -130.283 Base-Backbone interact. energy: -0.103 local terms energy: -138.082119 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -439.942041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.942041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.942041 (E_RNA) where: Base-Base interactions energy: -313.270 where: short stacking energy: -126.255 Base-Backbone interact. energy: -0.152 local terms energy: -126.519984 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -39.230 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -447.415553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.415553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.415553 (E_RNA) where: Base-Base interactions energy: -323.571 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.243 local terms energy: -123.601583 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -34.630 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -430.638869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.638869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.638869 (E_RNA) where: Base-Base interactions energy: -299.804 where: short stacking energy: -118.124 Base-Backbone interact. energy: -0.018 local terms energy: -130.817500 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -348.276369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.276369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.276369 (E_RNA) where: Base-Base interactions energy: -236.657 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.224 local terms energy: -111.727498 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -18.582 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: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -301.547805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.547805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.547805 (E_RNA) where: Base-Base interactions energy: -210.084 where: short stacking energy: -83.066 Base-Backbone interact. energy: -0.097 local terms energy: -91.366772 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -109.585338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.585338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.585338 (E_RNA) where: Base-Base interactions energy: -37.138 where: short stacking energy: -27.890 Base-Backbone interact. energy: 0.062 local terms energy: -72.509022 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: 4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -484.488690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.488690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.488690 (E_RNA) where: Base-Base interactions energy: -341.033 where: short stacking energy: -128.755 Base-Backbone interact. energy: -0.105 local terms energy: -143.351153 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -40.824 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -466.618830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.618830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.618830 (E_RNA) where: Base-Base interactions energy: -323.508 where: short stacking energy: -123.703 Base-Backbone interact. energy: -0.616 local terms energy: -142.494292 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -39.165 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -467.050639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.050639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.050639 (E_RNA) where: Base-Base interactions energy: -326.825 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.006 local terms energy: -140.219452 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -446.491010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.491010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.491010 (E_RNA) where: Base-Base interactions energy: -317.638 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.081 local terms energy: -130.827506 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -439.959785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.959785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.959785 (E_RNA) where: Base-Base interactions energy: -304.952 where: short stacking energy: -123.470 Base-Backbone interact. energy: -0.189 local terms energy: -134.818572 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -37.720 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -447.948273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.948273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.948273 (E_RNA) where: Base-Base interactions energy: -314.930 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.036 local terms energy: -132.982783 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -427.277674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.277674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.277674 (E_RNA) where: Base-Base interactions energy: -299.482 where: short stacking energy: -120.546 Base-Backbone interact. energy: -0.865 local terms energy: -126.930014 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -312.419252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.419252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.419252 (E_RNA) where: Base-Base interactions energy: -220.913 where: short stacking energy: -84.103 Base-Backbone interact. energy: -0.086 local terms energy: -94.475196 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -17.702 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: 3.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -310.848871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.848871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.848871 (E_RNA) where: Base-Base interactions energy: -203.630 where: short stacking energy: -78.302 Base-Backbone interact. energy: -1.671 local terms energy: -106.390670 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -127.340023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.340023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.340023 (E_RNA) where: Base-Base interactions energy: -43.107 where: short stacking energy: -40.652 Base-Backbone interact. energy: -0.165 local terms energy: -84.068365 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -487.399311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.399311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.399311 (E_RNA) where: Base-Base interactions energy: -342.571 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.009 local terms energy: -144.820024 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -469.429296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.429296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.429296 (E_RNA) where: Base-Base interactions energy: -332.255 where: short stacking energy: -135.127 Base-Backbone interact. energy: -0.005 local terms energy: -137.358249 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -470.604461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.604461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.604461 (E_RNA) where: Base-Base interactions energy: -328.533 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.012 local terms energy: -142.059676 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -41.089 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -454.981445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.981445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.981445 (E_RNA) where: Base-Base interactions energy: -317.406 where: short stacking energy: -127.805 Base-Backbone interact. energy: -0.206 local terms energy: -137.369686 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -35.248 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: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -441.667736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.667736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.667736 (E_RNA) where: Base-Base interactions energy: -315.131 where: short stacking energy: -122.719 Base-Backbone interact. energy: -0.188 local terms energy: -126.348296 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -439.359979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.359979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.359979 (E_RNA) where: Base-Base interactions energy: -319.870 where: short stacking energy: -126.516 Base-Backbone interact. energy: 0.566 local terms energy: -122.563818 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -418.683339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.683339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.683339 (E_RNA) where: Base-Base interactions energy: -292.730 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.009 local terms energy: -126.496410 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -339.375572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.375572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.375572 (E_RNA) where: Base-Base interactions energy: -239.758 where: short stacking energy: -87.278 Base-Backbone interact. energy: -0.356 local terms energy: -99.261332 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -316.393345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.393345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.393345 (E_RNA) where: Base-Base interactions energy: -215.905 where: short stacking energy: -82.888 Base-Backbone interact. energy: 2.111 local terms energy: -103.897344 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -102.684537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.684537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.684537 (E_RNA) where: Base-Base interactions energy: -29.445 where: short stacking energy: -18.240 Base-Backbone interact. energy: -0.538 local terms energy: -72.701855 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: 2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -488.372551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.372551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.372551 (E_RNA) where: Base-Base interactions energy: -351.262 where: short stacking energy: -132.874 Base-Backbone interact. energy: -0.154 local terms energy: -136.956231 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -483.251312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.251312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.251312 (E_RNA) where: Base-Base interactions energy: -350.465 where: short stacking energy: -127.692 Base-Backbone interact. energy: -0.123 local terms energy: -134.644139 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -463.788690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.788690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.788690 (E_RNA) where: Base-Base interactions energy: -326.065 where: short stacking energy: -136.029 Base-Backbone interact. energy: -0.071 local terms energy: -138.063890 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -459.189798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.189798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.189798 (E_RNA) where: Base-Base interactions energy: -320.531 where: short stacking energy: -134.370 Base-Backbone interact. energy: 2.238 local terms energy: -140.896797 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -40.670 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -438.749146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.749146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.749146 (E_RNA) where: Base-Base interactions energy: -313.043 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.004 local terms energy: -125.985572 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -434.163956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.163956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.163956 (E_RNA) where: Base-Base interactions energy: -301.372 where: short stacking energy: -115.247 Base-Backbone interact. energy: -0.112 local terms energy: -132.680084 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -35.398 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -422.321786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.321786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.321786 (E_RNA) where: Base-Base interactions energy: -308.648 where: short stacking energy: -106.485 Base-Backbone interact. energy: -0.087 local terms energy: -113.587523 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -325.224645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.224645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.224645 (E_RNA) where: Base-Base interactions energy: -215.076 where: short stacking energy: -86.847 Base-Backbone interact. energy: -1.510 local terms energy: -108.638538 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -348.706743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.706743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.706743 (E_RNA) where: Base-Base interactions energy: -236.188 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.396 local terms energy: -112.122824 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -114.185852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.185852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.185852 (E_RNA) where: Base-Base interactions energy: -46.888 where: short stacking energy: -28.043 Base-Backbone interact. energy: -0.799 local terms energy: -66.498690 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -9.720 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: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -484.272511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.272511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.272511 (E_RNA) where: Base-Base interactions energy: -346.028 where: short stacking energy: -136.983 Base-Backbone interact. energy: -0.066 local terms energy: -138.178534 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -41.400 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: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -469.774744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.774744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.774744 (E_RNA) where: Base-Base interactions energy: -334.143 where: short stacking energy: -130.545 Base-Backbone interact. energy: -0.106 local terms energy: -135.737601 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -480.423031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.423031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.423031 (E_RNA) where: Base-Base interactions energy: -345.705 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.140 local terms energy: -134.577855 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -469.680107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.680107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.680107 (E_RNA) where: Base-Base interactions energy: -329.610 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.026 local terms energy: -140.043779 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -448.684990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.684990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.684990 (E_RNA) where: Base-Base interactions energy: -317.058 where: short stacking energy: -119.471 Base-Backbone interact. energy: -0.003 local terms energy: -131.623849 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -442.005947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.005947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.005947 (E_RNA) where: Base-Base interactions energy: -314.173 where: short stacking energy: -129.519 Base-Backbone interact. energy: -0.375 local terms energy: -127.457826 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -36.406 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -415.307370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.307370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.307370 (E_RNA) where: Base-Base interactions energy: -291.097 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.048 local terms energy: -124.162306 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -32.715 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: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -391.437702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.437702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.437702 (E_RNA) where: Base-Base interactions energy: -271.313 where: short stacking energy: -101.807 Base-Backbone interact. energy: -0.013 local terms energy: -120.112058 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -19.280 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: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -312.335514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.335514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.335514 (E_RNA) where: Base-Base interactions energy: -229.475 where: short stacking energy: -88.155 Base-Backbone interact. energy: -0.146 local terms energy: -88.489258 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.775 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -115.119656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.119656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.119656 (E_RNA) where: Base-Base interactions energy: -35.380 where: short stacking energy: -33.722 Base-Backbone interact. energy: -0.289 local terms energy: -79.450771 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -470.573070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.573070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.573070 (E_RNA) where: Base-Base interactions energy: -330.665 where: short stacking energy: -131.447 Base-Backbone interact. energy: -0.035 local terms energy: -142.390375 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -470.756917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.756917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.756917 (E_RNA) where: Base-Base interactions energy: -333.818 where: short stacking energy: -131.437 Base-Backbone interact. energy: -0.003 local terms energy: -136.935592 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -40.153 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -469.859950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.859950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.859950 (E_RNA) where: Base-Base interactions energy: -330.632 where: short stacking energy: -123.483 Base-Backbone interact. energy: -0.037 local terms energy: -139.375370 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -465.451696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.451696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.451696 (E_RNA) where: Base-Base interactions energy: -329.445 where: short stacking energy: -131.503 Base-Backbone interact. energy: -0.001 local terms energy: -136.005249 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -41.509 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: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -452.956645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.956645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.956645 (E_RNA) where: Base-Base interactions energy: -322.361 where: short stacking energy: -129.209 Base-Backbone interact. energy: -0.005 local terms energy: -130.591252 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -37.785 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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -442.074929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.074929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.074929 (E_RNA) where: Base-Base interactions energy: -314.624 where: short stacking energy: -126.574 Base-Backbone interact. energy: -0.013 local terms energy: -127.438597 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -38.710 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: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -420.844354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.844354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.844354 (E_RNA) where: Base-Base interactions energy: -291.430 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.020 local terms energy: -132.488800 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -377.926878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.926878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.926878 (E_RNA) where: Base-Base interactions energy: -258.410 where: short stacking energy: -98.345 Base-Backbone interact. energy: 2.040 local terms energy: -121.556848 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -324.452358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.452358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.452358 (E_RNA) where: Base-Base interactions energy: -237.713 where: short stacking energy: -96.996 Base-Backbone interact. energy: -0.477 local terms energy: -86.261994 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -108.794412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.794412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.794412 (E_RNA) where: Base-Base interactions energy: -30.899 where: short stacking energy: -28.282 Base-Backbone interact. energy: 0.413 local terms energy: -78.309104 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: 1.771 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: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -478.825893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.825893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.825893 (E_RNA) where: Base-Base interactions energy: -333.739 where: short stacking energy: -132.541 Base-Backbone interact. energy: -0.001 local terms energy: -146.811945 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -470.967917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.967917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.967917 (E_RNA) where: Base-Base interactions energy: -333.754 where: short stacking energy: -130.007 Base-Backbone interact. energy: -0.130 local terms energy: -137.084121 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -42.610 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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -467.124467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.124467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.124467 (E_RNA) where: Base-Base interactions energy: -318.143 where: short stacking energy: -127.345 Base-Backbone interact. energy: -0.004 local terms energy: -149.335149 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -456.764693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.764693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.764693 (E_RNA) where: Base-Base interactions energy: -325.666 where: short stacking energy: -129.710 Base-Backbone interact. energy: -0.001 local terms energy: -131.097352 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -39.274 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -459.086488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.086488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.086488 (E_RNA) where: Base-Base interactions energy: -317.239 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.010 local terms energy: -141.837124 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -40.702 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: 269 Temperature: 1.150000 Total energy: -424.131127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.131127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.131127 (E_RNA) where: Base-Base interactions energy: -313.443 where: short stacking energy: -128.617 Base-Backbone interact. energy: -0.003 local terms energy: -114.614566 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.930 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -438.648500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.648500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.648500 (E_RNA) where: Base-Base interactions energy: -310.685 where: short stacking energy: -121.106 Base-Backbone interact. energy: -0.071 local terms energy: -127.891842 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -41.267 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: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -413.667752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.667752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.667752 (E_RNA) where: Base-Base interactions energy: -297.921 where: short stacking energy: -109.725 Base-Backbone interact. energy: 0.336 local terms energy: -116.082545 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -35.404 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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -330.617455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.617455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.617455 (E_RNA) where: Base-Base interactions energy: -226.969 where: short stacking energy: -83.300 Base-Backbone interact. energy: -0.444 local terms energy: -103.579868 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -115.655416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.655416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.655416 (E_RNA) where: Base-Base interactions energy: -42.015 where: short stacking energy: -39.741 Base-Backbone interact. energy: -0.876 local terms energy: -76.587542 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.824 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -476.813594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.813594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.813594 (E_RNA) where: Base-Base interactions energy: -338.841 where: short stacking energy: -138.630 Base-Backbone interact. energy: -0.156 local terms energy: -137.816703 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -44.604 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: 270 Temperature: 0.950000 Total energy: -486.142402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.142402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.142402 (E_RNA) where: Base-Base interactions energy: -341.922 where: short stacking energy: -145.388 Base-Backbone interact. energy: -0.000 local terms energy: -144.220564 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -459.861811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.861811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.861811 (E_RNA) where: Base-Base interactions energy: -325.355 where: short stacking energy: -128.848 Base-Backbone interact. energy: -0.001 local terms energy: -134.505603 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -40.891 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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -457.273773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.273773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.273773 (E_RNA) where: Base-Base interactions energy: -316.704 where: short stacking energy: -130.326 Base-Backbone interact. energy: -0.844 local terms energy: -139.992331 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -437.552028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.552028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.552028 (E_RNA) where: Base-Base interactions energy: -314.437 where: short stacking energy: -118.809 Base-Backbone interact. energy: -0.078 local terms energy: -125.455825 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -445.177606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.177606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.177606 (E_RNA) where: Base-Base interactions energy: -314.916 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.002 local terms energy: -130.260297 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -431.387525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.387525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.387525 (E_RNA) where: Base-Base interactions energy: -309.945 where: short stacking energy: -117.870 Base-Backbone interact. energy: 0.350 local terms energy: -121.792531 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -35.542 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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -400.399565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.399565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.399565 (E_RNA) where: Base-Base interactions energy: -286.742 where: short stacking energy: -110.159 Base-Backbone interact. energy: -0.287 local terms energy: -113.370582 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -31.926 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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -335.140756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.140756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.140756 (E_RNA) where: Base-Base interactions energy: -235.152 where: short stacking energy: -98.362 Base-Backbone interact. energy: -0.580 local terms energy: -99.409288 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -28.736 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: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -112.310611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.310611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.310611 (E_RNA) where: Base-Base interactions energy: -37.981 where: short stacking energy: -30.324 Base-Backbone interact. energy: 2.120 local terms energy: -79.822463 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -18.130 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: 3.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -474.053846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.053846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.053846 (E_RNA) where: Base-Base interactions energy: -330.907 where: short stacking energy: -132.592 Base-Backbone interact. energy: -0.125 local terms energy: -143.022450 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -475.749988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.749988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.749988 (E_RNA) where: Base-Base interactions energy: -333.144 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.002 local terms energy: -142.603711 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -42.691 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: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -452.379047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.379047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.379047 (E_RNA) where: Base-Base interactions energy: -331.115 where: short stacking energy: -133.976 Base-Backbone interact. energy: -0.505 local terms energy: -120.758467 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -38.407 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: 271 Temperature: 1.050000 Total energy: -465.403119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.403119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.403119 (E_RNA) where: Base-Base interactions energy: -327.081 where: short stacking energy: -134.973 Base-Backbone interact. energy: -0.001 local terms energy: -138.321077 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -44.531 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: 271 Temperature: 1.100000 Total energy: -443.553418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.553418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.553418 (E_RNA) where: Base-Base interactions energy: -316.588 where: short stacking energy: -123.388 Base-Backbone interact. energy: -0.001 local terms energy: -129.237378 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -456.241611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.241611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.241611 (E_RNA) where: Base-Base interactions energy: -318.212 where: short stacking energy: -126.571 Base-Backbone interact. energy: -0.001 local terms energy: -138.590171 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -430.355934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.355934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.355934 (E_RNA) where: Base-Base interactions energy: -303.785 where: short stacking energy: -114.889 Base-Backbone interact. energy: -0.236 local terms energy: -126.335275 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -431.496276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.496276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.496276 (E_RNA) where: Base-Base interactions energy: -303.092 where: short stacking energy: -120.004 Base-Backbone interact. energy: -0.014 local terms energy: -128.390011 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -38.571 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: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -313.331919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.331919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.331919 (E_RNA) where: Base-Base interactions energy: -208.306 where: short stacking energy: -86.789 Base-Backbone interact. energy: -0.973 local terms energy: -104.053196 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.997 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -112.886629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.886629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.886629 (E_RNA) where: Base-Base interactions energy: -32.845 where: short stacking energy: -26.306 Base-Backbone interact. energy: -2.103 local terms energy: -77.937986 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -10.550 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -471.904438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.904438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.904438 (E_RNA) where: Base-Base interactions energy: -337.246 where: short stacking energy: -138.441 Base-Backbone interact. energy: -0.000 local terms energy: -134.919538 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -473.830890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.830890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.830890 (E_RNA) where: Base-Base interactions energy: -331.593 where: short stacking energy: -134.390 Base-Backbone interact. energy: -0.767 local terms energy: -141.471213 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -467.224590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.224590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.224590 (E_RNA) where: Base-Base interactions energy: -324.180 where: short stacking energy: -129.787 Base-Backbone interact. energy: -0.127 local terms energy: -143.201358 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -446.167360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.167360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.167360 (E_RNA) where: Base-Base interactions energy: -323.987 where: short stacking energy: -126.445 Base-Backbone interact. energy: -0.001 local terms energy: -123.432001 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -451.795981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.795981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.795981 (E_RNA) where: Base-Base interactions energy: -321.786 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.005 local terms energy: -130.004925 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -40.257 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: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -449.321792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.321792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.321792 (E_RNA) where: Base-Base interactions energy: -321.707 where: short stacking energy: -124.521 Base-Backbone interact. energy: -0.607 local terms energy: -128.579694 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -414.859599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.859599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.859599 (E_RNA) where: Base-Base interactions energy: -296.407 where: short stacking energy: -111.562 Base-Backbone interact. energy: -0.076 local terms energy: -118.377121 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -432.240615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.240615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.240615 (E_RNA) where: Base-Base interactions energy: -317.049 where: short stacking energy: -112.238 Base-Backbone interact. energy: 1.135 local terms energy: -116.326611 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -36.344 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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -316.023820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.023820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.023820 (E_RNA) where: Base-Base interactions energy: -205.700 where: short stacking energy: -92.820 Base-Backbone interact. energy: -0.840 local terms energy: -109.484211 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -21.204 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -116.593938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.593938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.593938 (E_RNA) where: Base-Base interactions energy: -52.047 where: short stacking energy: -36.516 Base-Backbone interact. energy: -0.718 local terms energy: -63.828788 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: 7.022 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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -475.696211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.696211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.696211 (E_RNA) where: Base-Base interactions energy: -337.223 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.776 local terms energy: -137.697592 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -472.924504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.924504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.924504 (E_RNA) where: Base-Base interactions energy: -323.675 where: short stacking energy: -131.130 Base-Backbone interact. energy: -0.001 local terms energy: -149.248449 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -472.163745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.163745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.163745 (E_RNA) where: Base-Base interactions energy: -344.498 where: short stacking energy: -123.673 Base-Backbone interact. energy: -0.047 local terms energy: -129.654800 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -457.375571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.375571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.375571 (E_RNA) where: Base-Base interactions energy: -325.436 where: short stacking energy: -125.546 Base-Backbone interact. energy: 1.207 local terms energy: -133.146500 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -38.549 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -429.870292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.870292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.870292 (E_RNA) where: Base-Base interactions energy: -305.675 where: short stacking energy: -118.537 Base-Backbone interact. energy: 1.395 local terms energy: -125.589683 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -32.398 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: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -435.696958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.696958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.696958 (E_RNA) where: Base-Base interactions energy: -307.306 where: short stacking energy: -127.109 Base-Backbone interact. energy: 1.747 local terms energy: -130.137861 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -412.549888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.549888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.549888 (E_RNA) where: Base-Base interactions energy: -298.223 where: short stacking energy: -120.254 Base-Backbone interact. energy: 0.236 local terms energy: -114.562876 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -436.419389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.419389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.419389 (E_RNA) where: Base-Base interactions energy: -308.376 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.083 local terms energy: -128.546928 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -333.743238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.743238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.743238 (E_RNA) where: Base-Base interactions energy: -229.983 where: short stacking energy: -86.086 Base-Backbone interact. energy: 0.874 local terms energy: -105.124067 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.834 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: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -107.296333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.296333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.296333 (E_RNA) where: Base-Base interactions energy: -32.100 where: short stacking energy: -22.743 Base-Backbone interact. energy: -0.230 local terms energy: -74.967065 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -10.821 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -484.207420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.207420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.207420 (E_RNA) where: Base-Base interactions energy: -343.076 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.100 local terms energy: -141.031655 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -467.960007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.960007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.960007 (E_RNA) where: Base-Base interactions energy: -331.776 where: short stacking energy: -129.445 Base-Backbone interact. energy: -0.736 local terms energy: -135.448197 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -36.633 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: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -477.659810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.659810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.659810 (E_RNA) where: Base-Base interactions energy: -333.338 where: short stacking energy: -131.666 Base-Backbone interact. energy: -0.508 local terms energy: -145.728368 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -479.381483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.381483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.381483 (E_RNA) where: Base-Base interactions energy: -337.619 where: short stacking energy: -130.244 Base-Backbone interact. energy: 0.656 local terms energy: -142.418955 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -450.781032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.781032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.781032 (E_RNA) where: Base-Base interactions energy: -320.072 where: short stacking energy: -129.597 Base-Backbone interact. energy: -0.287 local terms energy: -130.422055 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -428.753200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.753200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.753200 (E_RNA) where: Base-Base interactions energy: -310.480 where: short stacking energy: -120.995 Base-Backbone interact. energy: -0.326 local terms energy: -117.947490 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -445.245600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.245600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.245600 (E_RNA) where: Base-Base interactions energy: -314.720 where: short stacking energy: -128.753 Base-Backbone interact. energy: -0.018 local terms energy: -131.348173 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -409.135842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.135842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.135842 (E_RNA) where: Base-Base interactions energy: -290.586 where: short stacking energy: -106.513 Base-Backbone interact. energy: -0.127 local terms energy: -118.422855 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -346.100657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.100657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100657 (E_RNA) where: Base-Base interactions energy: -234.736 where: short stacking energy: -99.249 Base-Backbone interact. energy: 0.000 local terms energy: -111.364506 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -127.473560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.473560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.473560 (E_RNA) where: Base-Base interactions energy: -50.530 where: short stacking energy: -36.600 Base-Backbone interact. energy: -0.482 local terms energy: -76.461680 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -481.496463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.496463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.496463 (E_RNA) where: Base-Base interactions energy: -342.433 where: short stacking energy: -140.828 Base-Backbone interact. energy: -0.210 local terms energy: -138.859328 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -465.939183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.939183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.939183 (E_RNA) where: Base-Base interactions energy: -332.785 where: short stacking energy: -135.168 Base-Backbone interact. energy: -0.092 local terms energy: -133.062163 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -467.699543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.699543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.699543 (E_RNA) where: Base-Base interactions energy: -329.123 where: short stacking energy: -132.737 Base-Backbone interact. energy: -0.094 local terms energy: -138.483076 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -443.691049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.691049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.691049 (E_RNA) where: Base-Base interactions energy: -320.957 where: short stacking energy: -124.991 Base-Backbone interact. energy: -0.094 local terms energy: -122.639569 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -35.448 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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -446.897834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.897834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.897834 (E_RNA) where: Base-Base interactions energy: -319.124 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.254 local terms energy: -127.520298 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -34.493 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -440.438068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.438068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.438068 (E_RNA) where: Base-Base interactions energy: -318.028 where: short stacking energy: -126.702 Base-Backbone interact. energy: 1.442 local terms energy: -125.668448 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -428.961357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.961357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.961357 (E_RNA) where: Base-Base interactions energy: -301.930 where: short stacking energy: -117.204 Base-Backbone interact. energy: -0.094 local terms energy: -126.937300 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -38.490 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: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -422.660456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.660456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.660456 (E_RNA) where: Base-Base interactions energy: -296.662 where: short stacking energy: -111.512 Base-Backbone interact. energy: -0.043 local terms energy: -126.673662 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -330.910098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.910098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.910098 (E_RNA) where: Base-Base interactions energy: -232.679 where: short stacking energy: -90.302 Base-Backbone interact. energy: 0.114 local terms energy: -98.345436 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -14.049 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -119.068295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.068295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.068295 (E_RNA) where: Base-Base interactions energy: -48.963 where: short stacking energy: -32.088 Base-Backbone interact. energy: -2.073 local terms energy: -68.032316 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -11.461 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: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -482.945935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.945935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.945935 (E_RNA) where: Base-Base interactions energy: -342.633 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.001 local terms energy: -141.088254 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -469.282412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.282412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.282412 (E_RNA) where: Base-Base interactions energy: -331.697 where: short stacking energy: -137.282 Base-Backbone interact. energy: -0.156 local terms energy: -137.894439 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -468.625654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.625654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.625654 (E_RNA) where: Base-Base interactions energy: -326.091 where: short stacking energy: -130.415 Base-Backbone interact. energy: -0.003 local terms energy: -142.531141 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -41.557 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -459.074246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.074246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.074246 (E_RNA) where: Base-Base interactions energy: -324.886 where: short stacking energy: -126.620 Base-Backbone interact. energy: -0.917 local terms energy: -133.270759 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -449.194709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.194709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.194709 (E_RNA) where: Base-Base interactions energy: -320.484 where: short stacking energy: -123.357 Base-Backbone interact. energy: -0.008 local terms energy: -128.702745 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -444.112377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.112377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.112377 (E_RNA) where: Base-Base interactions energy: -317.497 where: short stacking energy: -126.604 Base-Backbone interact. energy: -0.758 local terms energy: -125.856833 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -431.554648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.554648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.554648 (E_RNA) where: Base-Base interactions energy: -312.694 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.443 local terms energy: -119.714292 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -431.151231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.151231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.151231 (E_RNA) where: Base-Base interactions energy: -305.685 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.252 local terms energy: -125.214518 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -322.316551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.316551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.316551 (E_RNA) where: Base-Base interactions energy: -221.480 where: short stacking energy: -85.813 Base-Backbone interact. energy: -0.152 local terms energy: -100.791950 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -14.377 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: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -109.755245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.755245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.755245 (E_RNA) where: Base-Base interactions energy: -33.779 where: short stacking energy: -25.879 Base-Backbone interact. energy: -0.089 local terms energy: -76.454581 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: 1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -470.743996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.743996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.743996 (E_RNA) where: Base-Base interactions energy: -335.675 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.003 local terms energy: -136.178977 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -470.287757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.287757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.287757 (E_RNA) where: Base-Base interactions energy: -329.990 where: short stacking energy: -130.145 Base-Backbone interact. energy: -0.101 local terms energy: -140.197005 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -39.579 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: 277 Temperature: 1.000000 Total energy: -465.722375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.722375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.722375 (E_RNA) where: Base-Base interactions energy: -319.626 where: short stacking energy: -128.736 Base-Backbone interact. energy: -0.020 local terms energy: -146.075975 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -462.310246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.310246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.310246 (E_RNA) where: Base-Base interactions energy: -323.086 where: short stacking energy: -129.344 Base-Backbone interact. energy: -0.124 local terms energy: -139.100402 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -38.684 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -448.095190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.095190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.095190 (E_RNA) where: Base-Base interactions energy: -321.799 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.001 local terms energy: -126.294920 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -37.873 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: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -433.584750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.584750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.584750 (E_RNA) where: Base-Base interactions energy: -317.919 where: short stacking energy: -119.196 Base-Backbone interact. energy: -0.273 local terms energy: -115.392299 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -32.775 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: 277 Temperature: 1.200000 Total energy: -427.472746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.472746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.472746 (E_RNA) where: Base-Base interactions energy: -304.667 where: short stacking energy: -119.846 Base-Backbone interact. energy: -0.251 local terms energy: -124.664530 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -378.424779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.424779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.424779 (E_RNA) where: Base-Base interactions energy: -267.718 where: short stacking energy: -98.539 Base-Backbone interact. energy: 2.868 local terms energy: -113.574910 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -350.127371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.127371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.127371 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -104.208 Base-Backbone interact. energy: 0.355 local terms energy: -97.356910 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -113.096748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.096748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.096748 (E_RNA) where: Base-Base interactions energy: -34.219 where: short stacking energy: -34.212 Base-Backbone interact. energy: -0.681 local terms energy: -78.196593 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: 3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -485.866588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.866588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.866588 (E_RNA) where: Base-Base interactions energy: -339.991 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.001 local terms energy: -146.679997 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -475.381289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.381289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.381289 (E_RNA) where: Base-Base interactions energy: -335.738 where: short stacking energy: -130.784 Base-Backbone interact. energy: 0.678 local terms energy: -140.321433 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -42.357 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: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -467.258693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.258693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.258693 (E_RNA) where: Base-Base interactions energy: -331.219 where: short stacking energy: -131.065 Base-Backbone interact. energy: -0.001 local terms energy: -137.872538 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -458.863668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.863668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.863668 (E_RNA) where: Base-Base interactions energy: -323.203 where: short stacking energy: -131.215 Base-Backbone interact. energy: -0.001 local terms energy: -135.957021 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -450.489579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.489579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.489579 (E_RNA) where: Base-Base interactions energy: -324.514 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.001 local terms energy: -125.974436 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -452.013718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.013718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.013718 (E_RNA) where: Base-Base interactions energy: -315.882 where: short stacking energy: -125.172 Base-Backbone interact. energy: -0.168 local terms energy: -135.964022 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -395.378024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.378024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.378024 (E_RNA) where: Base-Base interactions energy: -275.805 where: short stacking energy: -105.629 Base-Backbone interact. energy: -0.028 local terms energy: -119.545044 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -30.055 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: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -435.074805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.074805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.074805 (E_RNA) where: Base-Base interactions energy: -317.941 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.040 local terms energy: -117.834853 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -357.716062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.716062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.716062 (E_RNA) where: Base-Base interactions energy: -249.412 where: short stacking energy: -95.588 Base-Backbone interact. energy: -0.414 local terms energy: -107.890604 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -27.090 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -101.340186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.340186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.340186 (E_RNA) where: Base-Base interactions energy: -28.749 where: short stacking energy: -22.923 Base-Backbone interact. energy: -0.420 local terms energy: -72.171037 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -485.980502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.980502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.980502 (E_RNA) where: Base-Base interactions energy: -355.077 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.102 local terms energy: -131.008082 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -481.175957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.175957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.175957 (E_RNA) where: Base-Base interactions energy: -334.432 where: short stacking energy: -130.296 Base-Backbone interact. energy: 1.873 local terms energy: -148.617086 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -456.021264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.021264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.021264 (E_RNA) where: Base-Base interactions energy: -333.818 where: short stacking energy: -132.867 Base-Backbone interact. energy: -0.059 local terms energy: -122.144707 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -460.735766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.735766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.735766 (E_RNA) where: Base-Base interactions energy: -319.255 where: short stacking energy: -126.018 Base-Backbone interact. energy: -1.109 local terms energy: -140.371518 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -38.481 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: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -445.432982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.432982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.432982 (E_RNA) where: Base-Base interactions energy: -318.617 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.380 local terms energy: -126.435684 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.659 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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -452.286979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.286979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.286979 (E_RNA) where: Base-Base interactions energy: -330.253 where: short stacking energy: -127.337 Base-Backbone interact. energy: -0.003 local terms energy: -122.031366 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -39.589 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: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -385.101108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.101108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.101108 (E_RNA) where: Base-Base interactions energy: -276.171 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.563 local terms energy: -108.366798 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -424.042305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.042305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.042305 (E_RNA) where: Base-Base interactions energy: -311.384 where: short stacking energy: -118.224 Base-Backbone interact. energy: -0.026 local terms energy: -112.781438 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -352.617024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.617024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.617024 (E_RNA) where: Base-Base interactions energy: -252.656 where: short stacking energy: -96.282 Base-Backbone interact. energy: 3.078 local terms energy: -103.039461 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -11.939 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -108.936233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.936233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.936233 (E_RNA) where: Base-Base interactions energy: -33.402 where: short stacking energy: -30.317 Base-Backbone interact. energy: 0.996 local terms energy: -76.531061 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: 0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -485.510228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.510228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.510228 (E_RNA) where: Base-Base interactions energy: -342.055 where: short stacking energy: -136.177 Base-Backbone interact. energy: -1.948 local terms energy: -141.506796 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -43.078 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: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -471.710383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.710383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.710383 (E_RNA) where: Base-Base interactions energy: -326.627 where: short stacking energy: -134.725 Base-Backbone interact. energy: -0.004 local terms energy: -145.375653 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -466.697623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.697623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.697623 (E_RNA) where: Base-Base interactions energy: -327.669 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.109 local terms energy: -138.919666 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -39.456 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: 280 Temperature: 1.050000 Total energy: -453.204215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.204215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.204215 (E_RNA) where: Base-Base interactions energy: -321.858 where: short stacking energy: -123.413 Base-Backbone interact. energy: -0.044 local terms energy: -131.302469 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -462.512850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.512850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.512850 (E_RNA) where: Base-Base interactions energy: -332.315 where: short stacking energy: -132.983 Base-Backbone interact. energy: -0.167 local terms energy: -130.031130 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -41.412 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -442.891592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.891592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.891592 (E_RNA) where: Base-Base interactions energy: -318.058 where: short stacking energy: -130.270 Base-Backbone interact. energy: -0.213 local terms energy: -125.565729 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -432.202194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.202194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.202194 (E_RNA) where: Base-Base interactions energy: -308.261 where: short stacking energy: -125.552 Base-Backbone interact. energy: -0.424 local terms energy: -123.517568 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -370.829406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.829406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.829406 (E_RNA) where: Base-Base interactions energy: -246.253 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.173 local terms energy: -124.403906 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -27.896 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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -329.942302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.942302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.942302 (E_RNA) where: Base-Base interactions energy: -221.619 where: short stacking energy: -86.260 Base-Backbone interact. energy: -0.024 local terms energy: -108.299187 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -114.349827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.349827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.349827 (E_RNA) where: Base-Base interactions energy: -38.139 where: short stacking energy: -26.622 Base-Backbone interact. energy: 1.027 local terms energy: -77.530490 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -478.018046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.018046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.018046 (E_RNA) where: Base-Base interactions energy: -336.837 where: short stacking energy: -134.907 Base-Backbone interact. energy: 0.845 local terms energy: -142.025421 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -42.414 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: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -468.960451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.960451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.960451 (E_RNA) where: Base-Base interactions energy: -327.736 where: short stacking energy: -130.465 Base-Backbone interact. energy: -0.010 local terms energy: -141.213788 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -40.276 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: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -473.352044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.352044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.352044 (E_RNA) where: Base-Base interactions energy: -333.345 where: short stacking energy: -131.544 Base-Backbone interact. energy: -0.013 local terms energy: -140.005404 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -461.124538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.124538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.124538 (E_RNA) where: Base-Base interactions energy: -322.206 where: short stacking energy: -131.402 Base-Backbone interact. energy: -0.246 local terms energy: -138.672117 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -41.267 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -454.525687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.525687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.525687 (E_RNA) where: Base-Base interactions energy: -320.184 where: short stacking energy: -125.972 Base-Backbone interact. energy: -0.126 local terms energy: -134.410012 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -439.294467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.294467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.294467 (E_RNA) where: Base-Base interactions energy: -310.262 where: short stacking energy: -119.507 Base-Backbone interact. energy: -0.069 local terms energy: -128.963323 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -414.370193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.370193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.370193 (E_RNA) where: Base-Base interactions energy: -295.631 where: short stacking energy: -111.190 Base-Backbone interact. energy: -0.069 local terms energy: -120.827421 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -349.597756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.597756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.597756 (E_RNA) where: Base-Base interactions energy: -235.213 where: short stacking energy: -92.576 Base-Backbone interact. energy: -0.611 local terms energy: -113.773773 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -27.785 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: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -371.000088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.000088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.000088 (E_RNA) where: Base-Base interactions energy: -265.635 where: short stacking energy: -98.626 Base-Backbone interact. energy: 0.583 local terms energy: -105.947454 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -27.915 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: 281 Temperature: 1.350000 Total energy: -114.341903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.341903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.341903 (E_RNA) where: Base-Base interactions energy: -56.925 where: short stacking energy: -36.672 Base-Backbone interact. energy: -0.878 local terms energy: -60.059932 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: 7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -484.838067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.838067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.838067 (E_RNA) where: Base-Base interactions energy: -342.776 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.000 local terms energy: -142.061238 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -44.423 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: 282 Temperature: 0.950000 Total energy: -468.249935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.249935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.249935 (E_RNA) where: Base-Base interactions energy: -326.114 where: short stacking energy: -131.534 Base-Backbone interact. energy: -0.001 local terms energy: -142.135261 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -39.272 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -451.349530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.349530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.349530 (E_RNA) where: Base-Base interactions energy: -322.689 where: short stacking energy: -127.481 Base-Backbone interact. energy: -0.380 local terms energy: -128.281116 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -39.764 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: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -465.752507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.752507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.752507 (E_RNA) where: Base-Base interactions energy: -328.165 where: short stacking energy: -125.807 Base-Backbone interact. energy: -0.418 local terms energy: -137.475074 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -444.874966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.874966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.874966 (E_RNA) where: Base-Base interactions energy: -313.193 where: short stacking energy: -126.283 Base-Backbone interact. energy: -0.091 local terms energy: -131.591717 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -438.238364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.238364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.238364 (E_RNA) where: Base-Base interactions energy: -318.992 where: short stacking energy: -125.936 Base-Backbone interact. energy: 0.444 local terms energy: -119.690436 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -434.122767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.122767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.122767 (E_RNA) where: Base-Base interactions energy: -307.966 where: short stacking energy: -115.360 Base-Backbone interact. energy: -0.023 local terms energy: -126.133611 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -35.863 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: 282 Temperature: 1.250000 Total energy: -349.976859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.976859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.976859 (E_RNA) where: Base-Base interactions energy: -248.285 where: short stacking energy: -98.543 Base-Backbone interact. energy: -0.357 local terms energy: -101.334820 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -387.312679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.312679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.312679 (E_RNA) where: Base-Base interactions energy: -283.348 where: short stacking energy: -113.078 Base-Backbone interact. energy: -0.020 local terms energy: -104.089900 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -131.990960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.990960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.990960 (E_RNA) where: Base-Base interactions energy: -49.933 where: short stacking energy: -28.483 Base-Backbone interact. energy: -0.391 local terms energy: -81.666614 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -13.162 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: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -478.666145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.666145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.666145 (E_RNA) where: Base-Base interactions energy: -331.925 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.006 local terms energy: -146.734871 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -466.427077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.427077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.427077 (E_RNA) where: Base-Base interactions energy: -331.529 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.124 local terms energy: -135.827180 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -466.517245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.517245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.517245 (E_RNA) where: Base-Base interactions energy: -324.475 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.170 local terms energy: -141.872958 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -449.393490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.393490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.393490 (E_RNA) where: Base-Base interactions energy: -324.192 where: short stacking energy: -129.374 Base-Backbone interact. energy: -0.575 local terms energy: -126.762627 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -451.672053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.672053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.672053 (E_RNA) where: Base-Base interactions energy: -330.485 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.115 local terms energy: -121.072661 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -39.928 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -452.562392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.562392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.562392 (E_RNA) where: Base-Base interactions energy: -332.531 where: short stacking energy: -137.938 Base-Backbone interact. energy: -0.004 local terms energy: -120.027633 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -446.723337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.723337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.723337 (E_RNA) where: Base-Base interactions energy: -316.462 where: short stacking energy: -120.452 Base-Backbone interact. energy: -0.070 local terms energy: -130.192171 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -36.515 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: 283 Temperature: 1.250000 Total energy: -390.864114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.864114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.864114 (E_RNA) where: Base-Base interactions energy: -270.937 where: short stacking energy: -108.636 Base-Backbone interact. energy: 0.359 local terms energy: -120.285868 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -34.917 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: 283 Temperature: 1.300000 Total energy: -335.720088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.720088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.720088 (E_RNA) where: Base-Base interactions energy: -236.112 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.143 local terms energy: -100.249207 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -10.312 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -129.606290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.606290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.606290 (E_RNA) where: Base-Base interactions energy: -63.845 where: short stacking energy: -24.495 Base-Backbone interact. energy: -0.463 local terms energy: -65.298297 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: 5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -477.255732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.255732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.255732 (E_RNA) where: Base-Base interactions energy: -336.476 where: short stacking energy: -138.925 Base-Backbone interact. energy: -0.004 local terms energy: -140.776522 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -476.591071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.591071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.591071 (E_RNA) where: Base-Base interactions energy: -342.375 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.005 local terms energy: -134.210786 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -39.328 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: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -458.791263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.791263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.791263 (E_RNA) where: Base-Base interactions energy: -326.366 where: short stacking energy: -134.380 Base-Backbone interact. energy: -0.176 local terms energy: -134.209547 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -455.774041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.774041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.774041 (E_RNA) where: Base-Base interactions energy: -323.417 where: short stacking energy: -130.015 Base-Backbone interact. energy: -0.019 local terms energy: -133.662754 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -444.401651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.401651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.401651 (E_RNA) where: Base-Base interactions energy: -320.786 where: short stacking energy: -123.414 Base-Backbone interact. energy: -0.016 local terms energy: -123.599257 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -453.702781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.702781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.702781 (E_RNA) where: Base-Base interactions energy: -326.172 where: short stacking energy: -130.853 Base-Backbone interact. energy: -0.161 local terms energy: -128.085261 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -430.962575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.962575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.962575 (E_RNA) where: Base-Base interactions energy: -307.609 where: short stacking energy: -116.968 Base-Backbone interact. energy: -0.150 local terms energy: -123.203756 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -415.327121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.327121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.327121 (E_RNA) where: Base-Base interactions energy: -290.685 where: short stacking energy: -114.813 Base-Backbone interact. energy: -0.090 local terms energy: -124.552280 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -367.259734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.259734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.259734 (E_RNA) where: Base-Base interactions energy: -265.414 where: short stacking energy: -105.378 Base-Backbone interact. energy: -0.709 local terms energy: -101.244920 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -110.644138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.644138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.644138 (E_RNA) where: Base-Base interactions energy: -41.378 where: short stacking energy: -24.827 Base-Backbone interact. energy: 1.761 local terms energy: -71.026617 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -10.289 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: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -484.080153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.080153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.080153 (E_RNA) where: Base-Base interactions energy: -341.613 where: short stacking energy: -137.863 Base-Backbone interact. energy: -0.010 local terms energy: -142.642396 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -459.206927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.206927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.206927 (E_RNA) where: Base-Base interactions energy: -336.676 where: short stacking energy: -135.555 Base-Backbone interact. energy: -0.087 local terms energy: -127.538665 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -472.931039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.931039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.931039 (E_RNA) where: Base-Base interactions energy: -323.360 where: short stacking energy: -125.435 Base-Backbone interact. energy: -0.169 local terms energy: -149.402105 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -42.643 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -463.017645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.017645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.017645 (E_RNA) where: Base-Base interactions energy: -322.174 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.274 local terms energy: -141.060727 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -447.752363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.752363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.752363 (E_RNA) where: Base-Base interactions energy: -321.101 where: short stacking energy: -128.432 Base-Backbone interact. energy: -0.020 local terms energy: -126.630916 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -437.323853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.323853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.323853 (E_RNA) where: Base-Base interactions energy: -308.122 where: short stacking energy: -129.133 Base-Backbone interact. energy: 1.775 local terms energy: -130.976366 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -458.810495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.810495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.810495 (E_RNA) where: Base-Base interactions energy: -331.180 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.208 local terms energy: -127.422550 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -41.035 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: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -416.757300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.757300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.757300 (E_RNA) where: Base-Base interactions energy: -302.450 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.135 local terms energy: -114.172189 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -34.236 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: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -375.506269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.506269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.506269 (E_RNA) where: Base-Base interactions energy: -257.860 where: short stacking energy: -102.898 Base-Backbone interact. energy: 4.039 local terms energy: -121.685763 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -32.080 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: 285 Temperature: 1.350000 Total energy: -133.678693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.678693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.678693 (E_RNA) where: Base-Base interactions energy: -62.317 where: short stacking energy: -40.955 Base-Backbone interact. energy: -0.376 local terms energy: -70.985539 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -10.364 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: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -455.729552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.729552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.729552 (E_RNA) where: Base-Base interactions energy: -328.142 where: short stacking energy: -129.527 Base-Backbone interact. energy: 1.223 local terms energy: -128.810164 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -469.642270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.642270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.642270 (E_RNA) where: Base-Base interactions energy: -330.341 where: short stacking energy: -134.185 Base-Backbone interact. energy: -0.001 local terms energy: -139.300787 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -475.065152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.065152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.065152 (E_RNA) where: Base-Base interactions energy: -342.505 where: short stacking energy: -129.383 Base-Backbone interact. energy: -0.029 local terms energy: -132.530505 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -43.450 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: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -458.806960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.806960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.806960 (E_RNA) where: Base-Base interactions energy: -327.458 where: short stacking energy: -132.927 Base-Backbone interact. energy: -0.123 local terms energy: -131.225639 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -451.759174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.759174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.759174 (E_RNA) where: Base-Base interactions energy: -319.123 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.005 local terms energy: -132.976071 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -430.073747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.073747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.073747 (E_RNA) where: Base-Base interactions energy: -297.469 where: short stacking energy: -125.198 Base-Backbone interact. energy: -0.031 local terms energy: -132.573598 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -449.395424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.395424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.395424 (E_RNA) where: Base-Base interactions energy: -324.258 where: short stacking energy: -121.176 Base-Backbone interact. energy: -0.111 local terms energy: -125.026666 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -433.808929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.808929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.808929 (E_RNA) where: Base-Base interactions energy: -306.881 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.299 local terms energy: -126.628587 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -362.750678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.750678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.750678 (E_RNA) where: Base-Base interactions energy: -247.720 where: short stacking energy: -98.296 Base-Backbone interact. energy: -0.264 local terms energy: -114.876589 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -108.709590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.709590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.709590 (E_RNA) where: Base-Base interactions energy: -43.989 where: short stacking energy: -32.687 Base-Backbone interact. energy: -0.191 local terms energy: -64.529068 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -6.306 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -472.784936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.784936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.784936 (E_RNA) where: Base-Base interactions energy: -337.225 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.160 local terms energy: -135.695389 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -479.152740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.152740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.152740 (E_RNA) where: Base-Base interactions energy: -349.817 where: short stacking energy: -133.762 Base-Backbone interact. energy: -0.407 local terms energy: -128.928564 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -459.635306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.635306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.635306 (E_RNA) where: Base-Base interactions energy: -324.674 where: short stacking energy: -132.712 Base-Backbone interact. energy: -0.002 local terms energy: -134.959443 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -39.143 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: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -458.872372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.872372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.872372 (E_RNA) where: Base-Base interactions energy: -324.078 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.002 local terms energy: -134.792342 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -41.015 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: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -453.022417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.022417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.022417 (E_RNA) where: Base-Base interactions energy: -322.856 where: short stacking energy: -131.097 Base-Backbone interact. energy: 0.591 local terms energy: -130.986702 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -442.567733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.567733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.567733 (E_RNA) where: Base-Base interactions energy: -317.104 where: short stacking energy: -120.731 Base-Backbone interact. energy: -0.262 local terms energy: -125.201679 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -430.140644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.140644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.140644 (E_RNA) where: Base-Base interactions energy: -295.222 where: short stacking energy: -115.693 Base-Backbone interact. energy: -0.239 local terms energy: -134.679763 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -33.703 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -426.714959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.714959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.714959 (E_RNA) where: Base-Base interactions energy: -308.005 where: short stacking energy: -118.266 Base-Backbone interact. energy: 0.367 local terms energy: -119.077494 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -376.884156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.884156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.884156 (E_RNA) where: Base-Base interactions energy: -268.303 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.059 local terms energy: -108.521983 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -28.766 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: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -127.131229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.131229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.131229 (E_RNA) where: Base-Base interactions energy: -57.196 where: short stacking energy: -42.965 Base-Backbone interact. energy: 1.287 local terms energy: -71.221714 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -14.640 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: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -485.622494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.622494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.622494 (E_RNA) where: Base-Base interactions energy: -343.807 where: short stacking energy: -138.561 Base-Backbone interact. energy: -0.000 local terms energy: -141.814865 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -471.310625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.310625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.310625 (E_RNA) where: Base-Base interactions energy: -336.076 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.271 local terms energy: -135.301355 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -462.363877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.363877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.363877 (E_RNA) where: Base-Base interactions energy: -323.625 where: short stacking energy: -123.614 Base-Backbone interact. energy: -0.060 local terms energy: -138.678024 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -38.592 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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -458.827120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.827120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.827120 (E_RNA) where: Base-Base interactions energy: -326.558 where: short stacking energy: -133.949 Base-Backbone interact. energy: -0.001 local terms energy: -132.267694 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -41.618 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -446.056307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.056307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.056307 (E_RNA) where: Base-Base interactions energy: -322.513 where: short stacking energy: -124.190 Base-Backbone interact. energy: 1.588 local terms energy: -127.406454 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -454.631430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.631430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.631430 (E_RNA) where: Base-Base interactions energy: -326.154 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.045 local terms energy: -128.432357 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -444.407736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.407736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.407736 (E_RNA) where: Base-Base interactions energy: -318.915 where: short stacking energy: -125.445 Base-Backbone interact. energy: -0.128 local terms energy: -125.364091 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -37.979 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: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -412.942185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.942185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.942185 (E_RNA) where: Base-Base interactions energy: -289.561 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.042 local terms energy: -123.338802 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.140 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: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -377.947772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.947772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.947772 (E_RNA) where: Base-Base interactions energy: -265.367 where: short stacking energy: -107.907 Base-Backbone interact. energy: -0.197 local terms energy: -115.379165 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.995 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -121.758872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.758872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.758872 (E_RNA) where: Base-Base interactions energy: -43.213 where: short stacking energy: -36.521 Base-Backbone interact. energy: 0.563 local terms energy: -79.109373 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -478.489789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.489789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.489789 (E_RNA) where: Base-Base interactions energy: -339.477 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.000 local terms energy: -139.012090 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -42.307 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: 289 Temperature: 0.950000 Total energy: -480.613082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.613082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.613082 (E_RNA) where: Base-Base interactions energy: -337.625 where: short stacking energy: -138.001 Base-Backbone interact. energy: -0.001 local terms energy: -144.619130 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -452.679146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.679146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.679146 (E_RNA) where: Base-Base interactions energy: -318.573 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.020 local terms energy: -134.300040 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -452.823768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.823768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.823768 (E_RNA) where: Base-Base interactions energy: -319.821 where: short stacking energy: -123.784 Base-Backbone interact. energy: -0.051 local terms energy: -132.952259 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -39.322 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -450.962928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.962928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.962928 (E_RNA) where: Base-Base interactions energy: -327.400 where: short stacking energy: -129.953 Base-Backbone interact. energy: 0.126 local terms energy: -124.032040 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -438.141806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.141806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.141806 (E_RNA) where: Base-Base interactions energy: -309.153 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.003 local terms energy: -129.304432 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -428.811053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.811053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.811053 (E_RNA) where: Base-Base interactions energy: -305.861 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.268 local terms energy: -123.191177 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -387.911113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.911113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.911113 (E_RNA) where: Base-Base interactions energy: -282.995 where: short stacking energy: -110.596 Base-Backbone interact. energy: -0.029 local terms energy: -104.886877 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -370.171067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.171067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.171067 (E_RNA) where: Base-Base interactions energy: -266.151 where: short stacking energy: -110.763 Base-Backbone interact. energy: -0.008 local terms energy: -105.412931 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -147.586974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.586974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.586974 (E_RNA) where: Base-Base interactions energy: -85.206 where: short stacking energy: -44.115 Base-Backbone interact. energy: -0.375 local terms energy: -62.678772 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -3.635 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: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -479.897030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.897030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.897030 (E_RNA) where: Base-Base interactions energy: -336.058 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.001 local terms energy: -143.838784 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -470.572913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.572913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.572913 (E_RNA) where: Base-Base interactions energy: -328.287 where: short stacking energy: -138.441 Base-Backbone interact. energy: -0.001 local terms energy: -142.625683 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -453.087375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.087375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.087375 (E_RNA) where: Base-Base interactions energy: -324.548 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.011 local terms energy: -128.528661 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -446.163841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.163841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.163841 (E_RNA) where: Base-Base interactions energy: -319.628 where: short stacking energy: -132.219 Base-Backbone interact. energy: -0.014 local terms energy: -126.521127 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -450.112027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.112027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.112027 (E_RNA) where: Base-Base interactions energy: -331.188 where: short stacking energy: -129.505 Base-Backbone interact. energy: -0.003 local terms energy: -118.921798 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -39.496 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -438.901175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.901175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.901175 (E_RNA) where: Base-Base interactions energy: -315.897 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.128 local terms energy: -124.691252 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -443.160491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.160491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.160491 (E_RNA) where: Base-Base interactions energy: -323.880 where: short stacking energy: -129.220 Base-Backbone interact. energy: -0.072 local terms energy: -119.208956 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -38.610 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: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -390.884729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.884729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.884729 (E_RNA) where: Base-Base interactions energy: -281.453 where: short stacking energy: -110.940 Base-Backbone interact. energy: -0.473 local terms energy: -109.279539 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -409.809103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.809103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.809103 (E_RNA) where: Base-Base interactions energy: -292.168 where: short stacking energy: -111.042 Base-Backbone interact. energy: -0.026 local terms energy: -117.614227 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -33.509 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -105.606085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.606085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.606085 (E_RNA) where: Base-Base interactions energy: -25.136 where: short stacking energy: -26.269 Base-Backbone interact. energy: -0.735 local terms energy: -79.735894 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: 1.324 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: 291 Temperature: 0.900000 Total energy: -483.025343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.025343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.025343 (E_RNA) where: Base-Base interactions energy: -344.250 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.505 local terms energy: -138.270322 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -481.597130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.597130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.597130 (E_RNA) where: Base-Base interactions energy: -332.178 where: short stacking energy: -133.854 Base-Backbone interact. energy: -0.001 local terms energy: -150.663051 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -456.899314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.899314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.899314 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -129.117 Base-Backbone interact. energy: -0.301 local terms energy: -133.987682 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -37.548 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -453.316894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.316894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.316894 (E_RNA) where: Base-Base interactions energy: -325.761 where: short stacking energy: -121.406 Base-Backbone interact. energy: 0.210 local terms energy: -127.766203 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -452.172679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.172679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.172679 (E_RNA) where: Base-Base interactions energy: -313.941 where: short stacking energy: -123.673 Base-Backbone interact. energy: -0.135 local terms energy: -138.096395 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -41.750 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: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -437.435412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.435412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.435412 (E_RNA) where: Base-Base interactions energy: -314.878 where: short stacking energy: -127.984 Base-Backbone interact. energy: -0.197 local terms energy: -122.361079 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -428.942862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.942862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.942862 (E_RNA) where: Base-Base interactions energy: -302.273 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.154 local terms energy: -127.050153 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -432.828946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.828946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.828946 (E_RNA) where: Base-Base interactions energy: -309.055 where: short stacking energy: -122.933 Base-Backbone interact. energy: -0.043 local terms energy: -123.730668 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -35.812 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: 291 Temperature: 1.300000 Total energy: -354.548307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.548307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.548307 (E_RNA) where: Base-Base interactions energy: -246.961 where: short stacking energy: -92.358 Base-Backbone interact. energy: -0.260 local terms energy: -107.328227 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -115.834383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.834383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.834383 (E_RNA) where: Base-Base interactions energy: -39.816 where: short stacking energy: -34.201 Base-Backbone interact. energy: -0.801 local terms energy: -75.217529 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -486.649816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.649816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.649816 (E_RNA) where: Base-Base interactions energy: -348.258 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.136 local terms energy: -138.429058 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -479.204070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.204070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.204070 (E_RNA) where: Base-Base interactions energy: -335.080 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.188 local terms energy: -143.935594 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -454.799347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.799347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.799347 (E_RNA) where: Base-Base interactions energy: -324.613 where: short stacking energy: -125.196 Base-Backbone interact. energy: -0.591 local terms energy: -129.595264 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -37.531 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: 292 Temperature: 1.050000 Total energy: -445.058471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.058471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.058471 (E_RNA) where: Base-Base interactions energy: -322.243 where: short stacking energy: -124.184 Base-Backbone interact. energy: -0.295 local terms energy: -122.520666 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -35.301 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: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -454.903812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.903812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.903812 (E_RNA) where: Base-Base interactions energy: -322.735 where: short stacking energy: -119.072 Base-Backbone interact. energy: -0.106 local terms energy: -132.190399 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -440.027369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.027369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.027369 (E_RNA) where: Base-Base interactions energy: -317.160 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.007 local terms energy: -122.860425 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -423.430498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.430498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.430498 (E_RNA) where: Base-Base interactions energy: -299.010 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.005 local terms energy: -124.415824 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -400.695094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.695094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.695094 (E_RNA) where: Base-Base interactions energy: -285.394 where: short stacking energy: -110.897 Base-Backbone interact. energy: -0.048 local terms energy: -115.253590 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -358.233584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.233584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.233584 (E_RNA) where: Base-Base interactions energy: -245.120 where: short stacking energy: -97.904 Base-Backbone interact. energy: -0.519 local terms energy: -112.594705 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -126.092017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.092017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.092017 (E_RNA) where: Base-Base interactions energy: -64.629 where: short stacking energy: -38.557 Base-Backbone interact. energy: -0.372 local terms energy: -61.591268 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -7.998 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: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -477.779760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.779760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.779760 (E_RNA) where: Base-Base interactions energy: -343.584 where: short stacking energy: -129.939 Base-Backbone interact. energy: -0.313 local terms energy: -133.882763 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -481.647053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.647053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.647053 (E_RNA) where: Base-Base interactions energy: -338.554 where: short stacking energy: -141.405 Base-Backbone interact. energy: -0.001 local terms energy: -143.490303 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -465.866120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.866120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.866120 (E_RNA) where: Base-Base interactions energy: -325.929 where: short stacking energy: -131.162 Base-Backbone interact. energy: -0.173 local terms energy: -141.298960 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -449.467037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.467037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.467037 (E_RNA) where: Base-Base interactions energy: -319.288 where: short stacking energy: -128.141 Base-Backbone interact. energy: -0.150 local terms energy: -130.028872 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -39.329 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: 293 Temperature: 1.100000 Total energy: -456.973688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.973688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.973688 (E_RNA) where: Base-Base interactions energy: -332.395 where: short stacking energy: -125.552 Base-Backbone interact. energy: -0.596 local terms energy: -123.982255 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -438.793336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.793336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.793336 (E_RNA) where: Base-Base interactions energy: -321.741 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.083 local terms energy: -116.969986 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -424.596577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.596577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.596577 (E_RNA) where: Base-Base interactions energy: -315.264 where: short stacking energy: -121.317 Base-Backbone interact. energy: 2.740 local terms energy: -112.072236 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -33.779 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: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -432.537327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.537327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.537327 (E_RNA) where: Base-Base interactions energy: -303.396 where: short stacking energy: -112.561 Base-Backbone interact. energy: -0.669 local terms energy: -128.472716 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -35.347 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: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -318.165413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.165413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.165413 (E_RNA) where: Base-Base interactions energy: -208.905 where: short stacking energy: -89.009 Base-Backbone interact. energy: -0.668 local terms energy: -108.593014 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -119.395514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.395514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.395514 (E_RNA) where: Base-Base interactions energy: -54.552 where: short stacking energy: -51.568 Base-Backbone interact. energy: -0.327 local terms energy: -64.516041 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: 4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -491.272942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.272942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.272942 (E_RNA) where: Base-Base interactions energy: -340.352 where: short stacking energy: -140.985 Base-Backbone interact. energy: -0.002 local terms energy: -151.671550 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -474.900298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.900298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.900298 (E_RNA) where: Base-Base interactions energy: -331.811 where: short stacking energy: -131.692 Base-Backbone interact. energy: 0.759 local terms energy: -144.074322 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -460.202816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.202816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.202816 (E_RNA) where: Base-Base interactions energy: -327.993 where: short stacking energy: -128.538 Base-Backbone interact. energy: -0.373 local terms energy: -131.836040 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -464.754492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.754492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.754492 (E_RNA) where: Base-Base interactions energy: -325.677 where: short stacking energy: -129.014 Base-Backbone interact. energy: -0.027 local terms energy: -140.502769 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -463.061204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.061204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.061204 (E_RNA) where: Base-Base interactions energy: -322.972 where: short stacking energy: -130.228 Base-Backbone interact. energy: -0.001 local terms energy: -140.088842 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -41.131 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: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -448.388754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.388754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.388754 (E_RNA) where: Base-Base interactions energy: -323.739 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.074 local terms energy: -125.395354 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -444.939775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.939775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.939775 (E_RNA) where: Base-Base interactions energy: -317.806 where: short stacking energy: -123.994 Base-Backbone interact. energy: -0.139 local terms energy: -126.994406 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -399.042454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.042454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.042454 (E_RNA) where: Base-Base interactions energy: -288.470 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.073 local terms energy: -110.499284 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -10.513 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -33.129 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: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -289.805964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.805964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.805964 (E_RNA) where: Base-Base interactions energy: -191.636 where: short stacking energy: -77.522 Base-Backbone interact. energy: -0.387 local terms energy: -98.630309 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -106.948447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.948447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.948447 (E_RNA) where: Base-Base interactions energy: -37.139 where: short stacking energy: -28.453 Base-Backbone interact. energy: 2.003 local terms energy: -72.003652 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: 2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -489.157117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.157117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.157117 (E_RNA) where: Base-Base interactions energy: -339.887 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.839 local terms energy: -148.431682 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -42.475 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: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -462.787856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.787856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.787856 (E_RNA) where: Base-Base interactions energy: -336.122 where: short stacking energy: -129.502 Base-Backbone interact. energy: -0.598 local terms energy: -126.068748 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -465.267759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.267759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.267759 (E_RNA) where: Base-Base interactions energy: -326.039 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.027 local terms energy: -139.201143 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -37.305 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: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -463.015386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.015386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.015386 (E_RNA) where: Base-Base interactions energy: -332.317 where: short stacking energy: -131.847 Base-Backbone interact. energy: -0.002 local terms energy: -130.697006 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -453.262645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.262645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.262645 (E_RNA) where: Base-Base interactions energy: -318.706 where: short stacking energy: -126.727 Base-Backbone interact. energy: -0.012 local terms energy: -134.829553 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -436.321654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.321654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.321654 (E_RNA) where: Base-Base interactions energy: -313.033 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.046 local terms energy: -123.242696 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -427.411286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.411286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.411286 (E_RNA) where: Base-Base interactions energy: -299.853 where: short stacking energy: -113.040 Base-Backbone interact. energy: -0.167 local terms energy: -127.390996 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -36.485 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -400.550041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.550041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.550041 (E_RNA) where: Base-Base interactions energy: -291.638 where: short stacking energy: -118.823 Base-Backbone interact. energy: -0.148 local terms energy: -108.764075 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -290.846058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.846058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.846058 (E_RNA) where: Base-Base interactions energy: -196.473 where: short stacking energy: -80.193 Base-Backbone interact. energy: -0.216 local terms energy: -94.157022 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -15.854 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -110.117093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.117093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.117093 (E_RNA) where: Base-Base interactions energy: -38.299 where: short stacking energy: -26.902 Base-Backbone interact. energy: -0.739 local terms energy: -71.079567 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -482.192342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.192342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.192342 (E_RNA) where: Base-Base interactions energy: -342.907 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.001 local terms energy: -139.284923 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -42.897 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: 296 Temperature: 0.950000 Total energy: -468.890375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.890375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.890375 (E_RNA) where: Base-Base interactions energy: -335.943 where: short stacking energy: -127.542 Base-Backbone interact. energy: 0.479 local terms energy: -133.425805 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -472.383929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.383929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.383929 (E_RNA) where: Base-Base interactions energy: -330.903 where: short stacking energy: -135.937 Base-Backbone interact. energy: -0.010 local terms energy: -141.471322 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -456.010895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.010895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.010895 (E_RNA) where: Base-Base interactions energy: -326.811 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.341 local terms energy: -128.858224 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -35.474 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: 296 Temperature: 1.100000 Total energy: -443.900440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.900440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.900440 (E_RNA) where: Base-Base interactions energy: -316.384 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.364 local terms energy: -127.152293 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -34.438 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: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -444.762689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.762689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.762689 (E_RNA) where: Base-Base interactions energy: -319.680 where: short stacking energy: -122.829 Base-Backbone interact. energy: -0.023 local terms energy: -125.380882 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -433.601766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.601766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.601766 (E_RNA) where: Base-Base interactions energy: -312.050 where: short stacking energy: -130.018 Base-Backbone interact. energy: -0.003 local terms energy: -122.045165 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -387.147652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.147652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.147652 (E_RNA) where: Base-Base interactions energy: -277.295 where: short stacking energy: -107.306 Base-Backbone interact. energy: -0.091 local terms energy: -109.761562 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -29.722 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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -284.858635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.858635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.858635 (E_RNA) where: Base-Base interactions energy: -184.519 where: short stacking energy: -69.707 Base-Backbone interact. energy: 0.957 local terms energy: -101.367212 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -107.621227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.621227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.621227 (E_RNA) where: Base-Base interactions energy: -29.390 where: short stacking energy: -21.030 Base-Backbone interact. energy: -0.359 local terms energy: -77.872300 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: 4.978 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -475.956364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.956364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.956364 (E_RNA) where: Base-Base interactions energy: -330.496 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.036 local terms energy: -145.424220 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -460.079878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.079878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.079878 (E_RNA) where: Base-Base interactions energy: -332.001 where: short stacking energy: -125.663 Base-Backbone interact. energy: -0.097 local terms energy: -127.982198 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -471.540478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.540478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.540478 (E_RNA) where: Base-Base interactions energy: -330.461 where: short stacking energy: -132.884 Base-Backbone interact. energy: 0.015 local terms energy: -141.093900 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -457.305996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.305996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.305996 (E_RNA) where: Base-Base interactions energy: -320.182 where: short stacking energy: -126.726 Base-Backbone interact. energy: -0.002 local terms energy: -137.122214 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -448.580082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.580082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.580082 (E_RNA) where: Base-Base interactions energy: -317.917 where: short stacking energy: -127.494 Base-Backbone interact. energy: 1.520 local terms energy: -132.183045 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -40.617 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: 297 Temperature: 1.150000 Total energy: -440.135361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.135361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.135361 (E_RNA) where: Base-Base interactions energy: -313.399 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.101 local terms energy: -126.635078 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -35.601 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: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -438.845218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.845218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.845218 (E_RNA) where: Base-Base interactions energy: -309.128 where: short stacking energy: -119.660 Base-Backbone interact. energy: -0.281 local terms energy: -129.437002 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -39.913 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -404.325799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.325799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.325799 (E_RNA) where: Base-Base interactions energy: -293.033 where: short stacking energy: -110.988 Base-Backbone interact. energy: -0.010 local terms energy: -111.282283 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -33.858 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: 297 Temperature: 1.300000 Total energy: -273.700724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.700724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.700724 (E_RNA) where: Base-Base interactions energy: -176.791 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.127 local terms energy: -96.782844 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -15.798 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -127.191025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.191025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.191025 (E_RNA) where: Base-Base interactions energy: -61.118 where: short stacking energy: -37.146 Base-Backbone interact. energy: -0.117 local terms energy: -65.956031 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -10.367 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -480.240971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.240971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.240971 (E_RNA) where: Base-Base interactions energy: -335.501 where: short stacking energy: -139.315 Base-Backbone interact. energy: -0.000 local terms energy: -144.739974 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -42.505 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -451.635943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.635943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.635943 (E_RNA) where: Base-Base interactions energy: -324.818 where: short stacking energy: -127.196 Base-Backbone interact. energy: 0.159 local terms energy: -126.977122 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -463.850991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.850991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.850991 (E_RNA) where: Base-Base interactions energy: -325.349 where: short stacking energy: -127.445 Base-Backbone interact. energy: -0.000 local terms energy: -138.501210 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -469.283630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.283630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.283630 (E_RNA) where: Base-Base interactions energy: -332.391 where: short stacking energy: -133.368 Base-Backbone interact. energy: -0.104 local terms energy: -136.936689 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -450.137432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.137432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.137432 (E_RNA) where: Base-Base interactions energy: -318.504 where: short stacking energy: -123.619 Base-Backbone interact. energy: -0.685 local terms energy: -130.948691 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -36.951 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: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -447.762776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.762776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.762776 (E_RNA) where: Base-Base interactions energy: -321.770 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.021 local terms energy: -125.972328 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -426.063348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.063348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.063348 (E_RNA) where: Base-Base interactions energy: -304.701 where: short stacking energy: -111.074 Base-Backbone interact. energy: 0.454 local terms energy: -123.353396 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -425.663061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.663061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.663061 (E_RNA) where: Base-Base interactions energy: -300.922 where: short stacking energy: -112.831 Base-Backbone interact. energy: -0.709 local terms energy: -124.032126 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -256.342930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.342930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.342930 (E_RNA) where: Base-Base interactions energy: -159.127 where: short stacking energy: -69.513 Base-Backbone interact. energy: -0.497 local terms energy: -96.834843 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -106.062413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.062413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.062413 (E_RNA) where: Base-Base interactions energy: -37.866 where: short stacking energy: -30.477 Base-Backbone interact. energy: -0.718 local terms energy: -67.478789 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: 6.611 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: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -478.006722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.006722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.006722 (E_RNA) where: Base-Base interactions energy: -331.825 where: short stacking energy: -135.323 Base-Backbone interact. energy: -0.000 local terms energy: -146.181454 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -470.778278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.778278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.778278 (E_RNA) where: Base-Base interactions energy: -334.490 where: short stacking energy: -135.857 Base-Backbone interact. energy: -0.000 local terms energy: -136.288270 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -478.441047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.441047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.441047 (E_RNA) where: Base-Base interactions energy: -349.635 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.036 local terms energy: -128.770731 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -456.885519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.885519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.885519 (E_RNA) where: Base-Base interactions energy: -328.173 where: short stacking energy: -127.108 Base-Backbone interact. energy: 0.145 local terms energy: -128.856901 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -41.287 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: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -459.342515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.342515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.342515 (E_RNA) where: Base-Base interactions energy: -320.877 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.633 local terms energy: -138.441752 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -447.935872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.935872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.935872 (E_RNA) where: Base-Base interactions energy: -320.155 where: short stacking energy: -123.804 Base-Backbone interact. energy: -0.007 local terms energy: -127.774468 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -37.985 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: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -432.960314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.960314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.960314 (E_RNA) where: Base-Base interactions energy: -316.013 where: short stacking energy: -124.825 Base-Backbone interact. energy: -0.193 local terms energy: -116.754357 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -423.457615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.457615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.457615 (E_RNA) where: Base-Base interactions energy: -302.509 where: short stacking energy: -114.056 Base-Backbone interact. energy: -0.052 local terms energy: -120.896831 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -34.734 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: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -240.327326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.327326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.327326 (E_RNA) where: Base-Base interactions energy: -147.176 where: short stacking energy: -59.958 Base-Backbone interact. energy: -0.323 local terms energy: -93.299741 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -108.642246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.642246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.642246 (E_RNA) where: Base-Base interactions energy: -32.847 where: short stacking energy: -33.447 Base-Backbone interact. energy: 0.918 local terms energy: -77.091850 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -475.598502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.598502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.598502 (E_RNA) where: Base-Base interactions energy: -337.497 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.001 local terms energy: -138.100287 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -473.346274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.346274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.346274 (E_RNA) where: Base-Base interactions energy: -341.602 where: short stacking energy: -138.629 Base-Backbone interact. energy: -0.591 local terms energy: -131.153396 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -40.949 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: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -460.042591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.042591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.042591 (E_RNA) where: Base-Base interactions energy: -332.620 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.041 local terms energy: -128.977573 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -466.796204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.796204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.796204 (E_RNA) where: Base-Base interactions energy: -333.973 where: short stacking energy: -124.253 Base-Backbone interact. energy: -0.170 local terms energy: -132.652904 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -453.713292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.713292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.713292 (E_RNA) where: Base-Base interactions energy: -316.423 where: short stacking energy: -123.887 Base-Backbone interact. energy: -0.012 local terms energy: -137.278790 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -40.718 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: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -466.815514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.815514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.815514 (E_RNA) where: Base-Base interactions energy: -328.516 where: short stacking energy: -124.574 Base-Backbone interact. energy: -0.323 local terms energy: -137.976913 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -41.127 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: 300 Temperature: 1.200000 Total energy: -436.712062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.712062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.712062 (E_RNA) where: Base-Base interactions energy: -306.683 where: short stacking energy: -123.720 Base-Backbone interact. energy: -0.044 local terms energy: -129.985034 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -40.216 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: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -413.458906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.458906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.458906 (E_RNA) where: Base-Base interactions energy: -304.010 where: short stacking energy: -111.248 Base-Backbone interact. energy: -0.255 local terms energy: -109.194090 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -268.629078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.629078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.629078 (E_RNA) where: Base-Base interactions energy: -165.539 where: short stacking energy: -66.209 Base-Backbone interact. energy: 3.199 local terms energy: -106.289494 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -18.379 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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -106.209312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.209312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.209312 (E_RNA) where: Base-Base interactions energy: -30.837 where: short stacking energy: -25.507 Base-Backbone interact. energy: 0.001 local terms energy: -75.372760 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -2.877 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -483.120886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.120886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.120886 (E_RNA) where: Base-Base interactions energy: -341.783 where: short stacking energy: -128.446 Base-Backbone interact. energy: -0.672 local terms energy: -140.666027 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -473.514166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.514166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.514166 (E_RNA) where: Base-Base interactions energy: -337.044 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.002 local terms energy: -136.467517 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -451.279851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.279851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.279851 (E_RNA) where: Base-Base interactions energy: -318.638 where: short stacking energy: -126.934 Base-Backbone interact. energy: -0.302 local terms energy: -134.857271 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -457.304310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.304310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.304310 (E_RNA) where: Base-Base interactions energy: -328.185 where: short stacking energy: -132.834 Base-Backbone interact. energy: -0.014 local terms energy: -129.105370 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -41.292 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: 301 Temperature: 1.100000 Total energy: -460.340031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.340031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.340031 (E_RNA) where: Base-Base interactions energy: -325.228 where: short stacking energy: -135.525 Base-Backbone interact. energy: -0.001 local terms energy: -135.110779 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -441.612018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.612018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.612018 (E_RNA) where: Base-Base interactions energy: -317.687 where: short stacking energy: -127.173 Base-Backbone interact. energy: -0.006 local terms energy: -123.918424 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -427.360138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.360138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.360138 (E_RNA) where: Base-Base interactions energy: -300.617 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.013 local terms energy: -126.730473 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -32.992 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: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -419.748934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.748934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.748934 (E_RNA) where: Base-Base interactions energy: -305.869 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.111 local terms energy: -113.768998 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -33.274 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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -280.087497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.087497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.087497 (E_RNA) where: Base-Base interactions energy: -192.770 where: short stacking energy: -82.434 Base-Backbone interact. energy: 1.230 local terms energy: -88.547847 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -113.262752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.262752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.262752 (E_RNA) where: Base-Base interactions energy: -45.897 where: short stacking energy: -36.740 Base-Backbone interact. energy: 1.056 local terms energy: -68.422442 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -9.383 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: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -483.878745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.878745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.878745 (E_RNA) where: Base-Base interactions energy: -350.315 where: short stacking energy: -130.346 Base-Backbone interact. energy: -0.109 local terms energy: -133.554271 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -481.855668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.855668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.855668 (E_RNA) where: Base-Base interactions energy: -344.027 where: short stacking energy: -126.568 Base-Backbone interact. energy: -0.271 local terms energy: -137.557639 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -40.104 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -467.295903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.295903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.295903 (E_RNA) where: Base-Base interactions energy: -335.394 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.001 local terms energy: -131.900935 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -38.786 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: 302 Temperature: 1.050000 Total energy: -450.863605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.863605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.863605 (E_RNA) where: Base-Base interactions energy: -324.798 where: short stacking energy: -126.672 Base-Backbone interact. energy: -0.001 local terms energy: -126.472355 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -461.713441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.713441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.713441 (E_RNA) where: Base-Base interactions energy: -334.467 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.065 local terms energy: -127.181739 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -446.898444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.898444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.898444 (E_RNA) where: Base-Base interactions energy: -319.838 where: short stacking energy: -127.698 Base-Backbone interact. energy: -0.008 local terms energy: -129.352047 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -423.127662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.127662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.127662 (E_RNA) where: Base-Base interactions energy: -306.547 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.075 local terms energy: -116.505907 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -416.283422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.283422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.283422 (E_RNA) where: Base-Base interactions energy: -294.019 where: short stacking energy: -116.207 Base-Backbone interact. energy: -0.571 local terms energy: -121.692891 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -310.534288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.534288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.534288 (E_RNA) where: Base-Base interactions energy: -206.887 where: short stacking energy: -85.036 Base-Backbone interact. energy: -0.567 local terms energy: -103.080556 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -123.004821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.004821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.004821 (E_RNA) where: Base-Base interactions energy: -43.669 where: short stacking energy: -33.135 Base-Backbone interact. energy: 0.143 local terms energy: -79.479658 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -12.749 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -495.410279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.410279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.410279 (E_RNA) where: Base-Base interactions energy: -346.706 where: short stacking energy: -133.947 Base-Backbone interact. energy: -0.078 local terms energy: -148.626594 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -42.044 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: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -468.873768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.873768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.873768 (E_RNA) where: Base-Base interactions energy: -330.478 where: short stacking energy: -135.290 Base-Backbone interact. energy: -0.001 local terms energy: -138.394700 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -459.953310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.953310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.953310 (E_RNA) where: Base-Base interactions energy: -322.683 where: short stacking energy: -132.962 Base-Backbone interact. energy: -0.001 local terms energy: -137.269272 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -457.814869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.814869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.814869 (E_RNA) where: Base-Base interactions energy: -323.489 where: short stacking energy: -122.523 Base-Backbone interact. energy: -0.240 local terms energy: -134.086113 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -36.746 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: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -437.219862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.219862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.219862 (E_RNA) where: Base-Base interactions energy: -314.838 where: short stacking energy: -121.191 Base-Backbone interact. energy: -0.367 local terms energy: -122.015119 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -34.892 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -444.555406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.555406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.555406 (E_RNA) where: Base-Base interactions energy: -313.838 where: short stacking energy: -124.672 Base-Backbone interact. energy: -0.004 local terms energy: -130.713490 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -41.793 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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -431.210325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.210325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.210325 (E_RNA) where: Base-Base interactions energy: -310.568 where: short stacking energy: -126.218 Base-Backbone interact. energy: -0.407 local terms energy: -120.235288 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -420.981233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.981233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.981233 (E_RNA) where: Base-Base interactions energy: -300.024 where: short stacking energy: -118.755 Base-Backbone interact. energy: -1.369 local terms energy: -119.588136 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -37.634 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: 303 Temperature: 1.300000 Total energy: -283.438268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.438268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.438268 (E_RNA) where: Base-Base interactions energy: -177.577 where: short stacking energy: -70.194 Base-Backbone interact. energy: 0.747 local terms energy: -106.608165 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -116.274624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.274624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.274624 (E_RNA) where: Base-Base interactions energy: -42.674 where: short stacking energy: -32.517 Base-Backbone interact. energy: -0.026 local terms energy: -73.574684 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -12.467 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: 304 Temperature: 0.900000 Total energy: -481.862518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.862518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.862518 (E_RNA) where: Base-Base interactions energy: -338.040 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.239 local terms energy: -143.582733 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -464.085909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.085909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.085909 (E_RNA) where: Base-Base interactions energy: -327.520 where: short stacking energy: -131.159 Base-Backbone interact. energy: -0.290 local terms energy: -136.275627 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -40.041 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: 304 Temperature: 1.000000 Total energy: -449.862093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.862093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.862093 (E_RNA) where: Base-Base interactions energy: -321.379 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.005 local terms energy: -129.340021 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -453.368796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.368796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.368796 (E_RNA) where: Base-Base interactions energy: -322.932 where: short stacking energy: -129.285 Base-Backbone interact. energy: -0.045 local terms energy: -130.431612 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -448.241971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.241971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.241971 (E_RNA) where: Base-Base interactions energy: -317.440 where: short stacking energy: -127.709 Base-Backbone interact. energy: 2.600 local terms energy: -133.402870 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -431.927943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.927943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.927943 (E_RNA) where: Base-Base interactions energy: -311.297 where: short stacking energy: -123.369 Base-Backbone interact. energy: -0.107 local terms energy: -120.684818 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -447.792240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.792240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.792240 (E_RNA) where: Base-Base interactions energy: -316.936 where: short stacking energy: -129.115 Base-Backbone interact. energy: -0.122 local terms energy: -130.734361 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -41.856 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -417.437673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.437673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.437673 (E_RNA) where: Base-Base interactions energy: -300.733 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.193 local terms energy: -116.647840 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -289.500520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.500520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.500520 (E_RNA) where: Base-Base interactions energy: -189.523 where: short stacking energy: -87.295 Base-Backbone interact. energy: -0.088 local terms energy: -99.889618 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -110.768774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.768774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.768774 (E_RNA) where: Base-Base interactions energy: -44.211 where: short stacking energy: -24.017 Base-Backbone interact. energy: -0.452 local terms energy: -66.546910 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -10.770 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: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -480.930907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.930907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.930907 (E_RNA) where: Base-Base interactions energy: -340.835 where: short stacking energy: -135.923 Base-Backbone interact. energy: -0.052 local terms energy: -140.164562 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -474.039820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.039820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.039820 (E_RNA) where: Base-Base interactions energy: -340.515 where: short stacking energy: -137.776 Base-Backbone interact. energy: -0.000 local terms energy: -133.524329 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -462.150779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.150779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.150779 (E_RNA) where: Base-Base interactions energy: -331.438 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.007 local terms energy: -131.189703 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -458.374396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.374396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.374396 (E_RNA) where: Base-Base interactions energy: -324.893 where: short stacking energy: -123.719 Base-Backbone interact. energy: -0.266 local terms energy: -133.331644 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -452.663832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.663832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.663832 (E_RNA) where: Base-Base interactions energy: -323.900 where: short stacking energy: -128.733 Base-Backbone interact. energy: 1.542 local terms energy: -130.520256 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -430.619076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.619076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.619076 (E_RNA) where: Base-Base interactions energy: -307.934 where: short stacking energy: -120.955 Base-Backbone interact. energy: 0.829 local terms energy: -123.689168 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -438.973661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.973661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.973661 (E_RNA) where: Base-Base interactions energy: -319.258 where: short stacking energy: -128.094 Base-Backbone interact. energy: -0.241 local terms energy: -120.247076 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -422.486228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.486228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.486228 (E_RNA) where: Base-Base interactions energy: -305.720 where: short stacking energy: -117.377 Base-Backbone interact. energy: -0.155 local terms energy: -116.937914 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -295.945196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.945196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.945196 (E_RNA) where: Base-Base interactions energy: -185.848 where: short stacking energy: -71.989 Base-Backbone interact. energy: -0.245 local terms energy: -110.263724 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -113.727810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.727810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.727810 (E_RNA) where: Base-Base interactions energy: -43.028 where: short stacking energy: -29.071 Base-Backbone interact. energy: -0.456 local terms energy: -70.244202 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: 1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -478.392979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.392979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.392979 (E_RNA) where: Base-Base interactions energy: -331.801 where: short stacking energy: -136.619 Base-Backbone interact. energy: -0.015 local terms energy: -146.577524 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -43.909 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -475.337229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.337229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.337229 (E_RNA) where: Base-Base interactions energy: -332.185 where: short stacking energy: -132.647 Base-Backbone interact. energy: -0.001 local terms energy: -143.151029 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -43.720 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: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -477.677980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.677980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.677980 (E_RNA) where: Base-Base interactions energy: -341.689 where: short stacking energy: -135.195 Base-Backbone interact. energy: -0.541 local terms energy: -135.448847 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -445.565449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.565449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.565449 (E_RNA) where: Base-Base interactions energy: -315.084 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.001 local terms energy: -130.479965 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -439.508977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.508977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.508977 (E_RNA) where: Base-Base interactions energy: -324.571 where: short stacking energy: -120.140 Base-Backbone interact. energy: -0.118 local terms energy: -114.819540 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -423.508108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.508108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.508108 (E_RNA) where: Base-Base interactions energy: -311.622 where: short stacking energy: -120.081 Base-Backbone interact. energy: -0.003 local terms energy: -111.883044 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -442.075999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.075999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.075999 (E_RNA) where: Base-Base interactions energy: -318.917 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.003 local terms energy: -123.155538 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -417.762602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.762602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.762602 (E_RNA) where: Base-Base interactions energy: -297.718 where: short stacking energy: -110.123 Base-Backbone interact. energy: -0.418 local terms energy: -119.627112 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -33.842 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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -260.402279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.402279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.402279 (E_RNA) where: Base-Base interactions energy: -176.110 where: short stacking energy: -69.427 Base-Backbone interact. energy: 1.219 local terms energy: -86.366293 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -118.392815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.392815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.392815 (E_RNA) where: Base-Base interactions energy: -52.894 where: short stacking energy: -15.835 Base-Backbone interact. energy: -0.232 local terms energy: -65.266521 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: 13.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -480.774011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.774011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.774011 (E_RNA) where: Base-Base interactions energy: -334.594 where: short stacking energy: -139.942 Base-Backbone interact. energy: -0.211 local terms energy: -145.969284 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -45.446 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: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -469.645679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.645679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.645679 (E_RNA) where: Base-Base interactions energy: -334.602 where: short stacking energy: -128.680 Base-Backbone interact. energy: -0.601 local terms energy: -134.442154 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -470.029446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.029446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.029446 (E_RNA) where: Base-Base interactions energy: -336.780 where: short stacking energy: -135.307 Base-Backbone interact. energy: -0.220 local terms energy: -133.030121 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -450.642161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.642161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.642161 (E_RNA) where: Base-Base interactions energy: -318.541 where: short stacking energy: -126.627 Base-Backbone interact. energy: 0.804 local terms energy: -133.804798 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -451.362477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.362477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.362477 (E_RNA) where: Base-Base interactions energy: -325.528 where: short stacking energy: -133.003 Base-Backbone interact. energy: -0.251 local terms energy: -125.583221 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -452.394382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.394382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.394382 (E_RNA) where: Base-Base interactions energy: -315.777 where: short stacking energy: -122.638 Base-Backbone interact. energy: -0.063 local terms energy: -136.553852 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -421.451983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.451983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.451983 (E_RNA) where: Base-Base interactions energy: -312.178 where: short stacking energy: -118.951 Base-Backbone interact. energy: -0.157 local terms energy: -109.117191 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -424.055166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.055166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.055166 (E_RNA) where: Base-Base interactions energy: -304.379 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.105 local terms energy: -122.596419 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -259.079473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.079473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.079473 (E_RNA) where: Base-Base interactions energy: -167.320 where: short stacking energy: -70.944 Base-Backbone interact. energy: -0.245 local terms energy: -91.761644 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -118.284510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.284510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.284510 (E_RNA) where: Base-Base interactions energy: -43.909 where: short stacking energy: -12.264 Base-Backbone interact. energy: -1.315 local terms energy: -73.061318 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: 11.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -476.506739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.506739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.506739 (E_RNA) where: Base-Base interactions energy: -334.211 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.201 local terms energy: -142.094502 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -38.082 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -469.878021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.878021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.878021 (E_RNA) where: Base-Base interactions energy: -338.739 where: short stacking energy: -123.318 Base-Backbone interact. energy: -0.187 local terms energy: -130.952408 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -465.568888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.568888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.568888 (E_RNA) where: Base-Base interactions energy: -326.457 where: short stacking energy: -129.538 Base-Backbone interact. energy: -0.008 local terms energy: -139.103682 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -40.025 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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -456.287746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.287746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.287746 (E_RNA) where: Base-Base interactions energy: -338.584 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.222 local terms energy: -119.692529 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -455.402336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.402336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.402336 (E_RNA) where: Base-Base interactions energy: -316.615 where: short stacking energy: -125.938 Base-Backbone interact. energy: -0.020 local terms energy: -139.634177 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -438.330070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.330070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.330070 (E_RNA) where: Base-Base interactions energy: -303.037 where: short stacking energy: -120.420 Base-Backbone interact. energy: -0.108 local terms energy: -135.185409 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -441.847712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.847712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.847712 (E_RNA) where: Base-Base interactions energy: -300.658 where: short stacking energy: -116.777 Base-Backbone interact. energy: -0.056 local terms energy: -141.133017 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -420.695136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.695136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.695136 (E_RNA) where: Base-Base interactions energy: -296.845 where: short stacking energy: -119.252 Base-Backbone interact. energy: -0.004 local terms energy: -123.845956 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -35.973 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -300.258120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.258120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.258120 (E_RNA) where: Base-Base interactions energy: -199.047 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.295 local terms energy: -100.916564 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -110.706124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.706124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.706124 (E_RNA) where: Base-Base interactions energy: -43.753 where: short stacking energy: -23.941 Base-Backbone interact. energy: -1.133 local terms energy: -65.820157 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -475.982153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.982153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.982153 (E_RNA) where: Base-Base interactions energy: -331.838 where: short stacking energy: -134.173 Base-Backbone interact. energy: 2.095 local terms energy: -146.239864 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -41.958 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -480.674856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.674856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.674856 (E_RNA) where: Base-Base interactions energy: -335.070 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.050 local terms energy: -145.554647 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -476.268404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.268404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.268404 (E_RNA) where: Base-Base interactions energy: -334.393 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.009 local terms energy: -142.185664 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -465.881250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.881250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.881250 (E_RNA) where: Base-Base interactions energy: -327.067 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.002 local terms energy: -139.125178 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -455.293700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.293700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.293700 (E_RNA) where: Base-Base interactions energy: -324.660 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.123 local terms energy: -130.828176 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -439.391668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.391668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.391668 (E_RNA) where: Base-Base interactions energy: -314.502 where: short stacking energy: -129.133 Base-Backbone interact. energy: -0.041 local terms energy: -124.848521 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -38.178 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: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -422.415160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.415160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.415160 (E_RNA) where: Base-Base interactions energy: -309.759 where: short stacking energy: -120.939 Base-Backbone interact. energy: -0.037 local terms energy: -112.619008 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -443.338979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.338979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.338979 (E_RNA) where: Base-Base interactions energy: -307.892 where: short stacking energy: -116.527 Base-Backbone interact. energy: -0.483 local terms energy: -134.963454 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -280.932659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.932659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.932659 (E_RNA) where: Base-Base interactions energy: -181.280 where: short stacking energy: -70.766 Base-Backbone interact. energy: 0.110 local terms energy: -99.762020 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -102.000711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.000711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.000711 (E_RNA) where: Base-Base interactions energy: -30.410 where: short stacking energy: -24.833 Base-Backbone interact. energy: 0.360 local terms energy: -71.950687 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -7.354 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -474.861082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.861082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.861082 (E_RNA) where: Base-Base interactions energy: -334.380 where: short stacking energy: -131.424 Base-Backbone interact. energy: -0.014 local terms energy: -140.466628 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -41.504 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -484.746619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.746619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.746619 (E_RNA) where: Base-Base interactions energy: -336.564 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.001 local terms energy: -148.181475 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -451.600641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.600641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.600641 (E_RNA) where: Base-Base interactions energy: -317.001 where: short stacking energy: -122.874 Base-Backbone interact. energy: 0.293 local terms energy: -135.447937 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -465.682580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.682580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.682580 (E_RNA) where: Base-Base interactions energy: -321.995 where: short stacking energy: -129.742 Base-Backbone interact. energy: -0.041 local terms energy: -143.904943 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -454.907407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.907407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.907407 (E_RNA) where: Base-Base interactions energy: -329.606 where: short stacking energy: -120.695 Base-Backbone interact. energy: -0.094 local terms energy: -125.634903 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -444.654297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.654297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.654297 (E_RNA) where: Base-Base interactions energy: -314.002 where: short stacking energy: -126.172 Base-Backbone interact. energy: -0.002 local terms energy: -131.348433 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -431.589367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.589367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.589367 (E_RNA) where: Base-Base interactions energy: -309.322 where: short stacking energy: -120.282 Base-Backbone interact. energy: 2.746 local terms energy: -125.013456 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -33.809 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -391.799184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.799184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.799184 (E_RNA) where: Base-Base interactions energy: -279.228 where: short stacking energy: -116.201 Base-Backbone interact. energy: -0.205 local terms energy: -112.366183 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -288.983562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.983562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.983562 (E_RNA) where: Base-Base interactions energy: -177.095 where: short stacking energy: -72.748 Base-Backbone interact. energy: -0.211 local terms energy: -111.678131 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -14.309 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -111.564429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.564429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.564429 (E_RNA) where: Base-Base interactions energy: -39.999 where: short stacking energy: -24.487 Base-Backbone interact. energy: -0.148 local terms energy: -72.667387 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -471.612503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.612503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.612503 (E_RNA) where: Base-Base interactions energy: -329.064 where: short stacking energy: -135.405 Base-Backbone interact. energy: -0.180 local terms energy: -142.368368 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -41.496 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -473.467121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.467121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.467121 (E_RNA) where: Base-Base interactions energy: -332.288 where: short stacking energy: -132.717 Base-Backbone interact. energy: -0.034 local terms energy: -141.145537 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -459.361987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.361987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.361987 (E_RNA) where: Base-Base interactions energy: -321.044 where: short stacking energy: -126.332 Base-Backbone interact. energy: 0.689 local terms energy: -139.006894 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -39.585 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: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -459.346667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.346667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.346667 (E_RNA) where: Base-Base interactions energy: -331.543 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.176 local terms energy: -127.627792 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -450.121383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.121383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.121383 (E_RNA) where: Base-Base interactions energy: -318.943 where: short stacking energy: -127.647 Base-Backbone interact. energy: 0.245 local terms energy: -131.913872 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -428.043889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.043889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.043889 (E_RNA) where: Base-Base interactions energy: -302.673 where: short stacking energy: -117.926 Base-Backbone interact. energy: 0.772 local terms energy: -126.142754 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -441.975404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.975404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.975404 (E_RNA) where: Base-Base interactions energy: -313.322 where: short stacking energy: -123.694 Base-Backbone interact. energy: -0.012 local terms energy: -129.040200 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -420.439544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.439544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.439544 (E_RNA) where: Base-Base interactions energy: -292.472 where: short stacking energy: -110.972 Base-Backbone interact. energy: -0.141 local terms energy: -127.825816 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -35.149 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -295.012596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.012596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.012596 (E_RNA) where: Base-Base interactions energy: -194.182 where: short stacking energy: -73.831 Base-Backbone interact. energy: -0.199 local terms energy: -100.631702 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -102.760897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.760897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.760897 (E_RNA) where: Base-Base interactions energy: -31.556 where: short stacking energy: -24.752 Base-Backbone interact. energy: -0.722 local terms energy: -70.482775 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -485.580697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.580697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.580697 (E_RNA) where: Base-Base interactions energy: -333.273 where: short stacking energy: -135.323 Base-Backbone interact. energy: -0.600 local terms energy: -151.707247 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -44.344 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -461.154418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.154418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.154418 (E_RNA) where: Base-Base interactions energy: -325.420 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.021 local terms energy: -135.729884 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -468.203525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.203525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.203525 (E_RNA) where: Base-Base interactions energy: -342.603 where: short stacking energy: -130.541 Base-Backbone interact. energy: -0.130 local terms energy: -125.568034 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -444.288197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.288197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.288197 (E_RNA) where: Base-Base interactions energy: -317.326 where: short stacking energy: -115.594 Base-Backbone interact. energy: -0.704 local terms energy: -126.258280 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -460.927122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.927122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.927122 (E_RNA) where: Base-Base interactions energy: -327.130 where: short stacking energy: -137.082 Base-Backbone interact. energy: -0.001 local terms energy: -133.796490 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -41.833 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: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -431.243498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.243498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.243498 (E_RNA) where: Base-Base interactions energy: -314.306 where: short stacking energy: -125.272 Base-Backbone interact. energy: -0.092 local terms energy: -117.361315 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -432.790739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.790739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.790739 (E_RNA) where: Base-Base interactions energy: -302.322 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.033 local terms energy: -130.435927 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -433.658227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.658227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.658227 (E_RNA) where: Base-Base interactions energy: -317.086 where: short stacking energy: -123.243 Base-Backbone interact. energy: -0.032 local terms energy: -117.537783 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -305.623287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.623287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.623287 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -79.425 Base-Backbone interact. energy: -0.209 local terms energy: -104.424044 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -112.096759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.096759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.096759 (E_RNA) where: Base-Base interactions energy: -51.069 where: short stacking energy: -20.847 Base-Backbone interact. energy: -0.606 local terms energy: -60.422633 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: 6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -485.835481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.835481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.835481 (E_RNA) where: Base-Base interactions energy: -337.865 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.001 local terms energy: -147.970002 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -464.440862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.440862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.440862 (E_RNA) where: Base-Base interactions energy: -326.080 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.019 local terms energy: -138.342046 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -42.976 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: 313 Temperature: 1.000000 Total energy: -468.368420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.368420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.368420 (E_RNA) where: Base-Base interactions energy: -331.458 where: short stacking energy: -124.666 Base-Backbone interact. energy: -0.328 local terms energy: -136.582305 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -447.730821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.730821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.730821 (E_RNA) where: Base-Base interactions energy: -316.710 where: short stacking energy: -124.953 Base-Backbone interact. energy: -0.102 local terms energy: -130.918595 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -37.488 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -449.515011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.515011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.515011 (E_RNA) where: Base-Base interactions energy: -327.103 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.146 local terms energy: -122.265966 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -434.816154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.816154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.816154 (E_RNA) where: Base-Base interactions energy: -304.930 where: short stacking energy: -123.484 Base-Backbone interact. energy: -0.015 local terms energy: -129.900715 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -447.750021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.750021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.750021 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -126.036 Base-Backbone interact. energy: -0.004 local terms energy: -131.045896 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -423.903912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.903912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.903912 (E_RNA) where: Base-Base interactions energy: -300.117 where: short stacking energy: -111.261 Base-Backbone interact. energy: 2.142 local terms energy: -126.055923 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -355.575743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.575743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.575743 (E_RNA) where: Base-Base interactions energy: -248.042 where: short stacking energy: -96.901 Base-Backbone interact. energy: -0.100 local terms energy: -107.434309 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -140.705279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.705279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.705279 (E_RNA) where: Base-Base interactions energy: -55.330 where: short stacking energy: -49.949 Base-Backbone interact. energy: -0.363 local terms energy: -85.012857 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -491.727176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.727176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.727176 (E_RNA) where: Base-Base interactions energy: -338.659 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.069 local terms energy: -152.999811 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -468.307443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.307443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.307443 (E_RNA) where: Base-Base interactions energy: -327.706 where: short stacking energy: -128.790 Base-Backbone interact. energy: -0.077 local terms energy: -140.524471 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -478.544413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.544413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.544413 (E_RNA) where: Base-Base interactions energy: -341.307 where: short stacking energy: -129.987 Base-Backbone interact. energy: -0.076 local terms energy: -137.161159 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -452.040299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.040299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.040299 (E_RNA) where: Base-Base interactions energy: -314.663 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.157 local terms energy: -137.557007 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -443.556644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.556644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.556644 (E_RNA) where: Base-Base interactions energy: -310.247 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.012 local terms energy: -133.297320 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -441.816470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.816470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.816470 (E_RNA) where: Base-Base interactions energy: -311.608 where: short stacking energy: -114.457 Base-Backbone interact. energy: -0.085 local terms energy: -130.123876 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -437.606940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.606940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.606940 (E_RNA) where: Base-Base interactions energy: -310.643 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.225 local terms energy: -126.739369 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -432.928059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.928059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.928059 (E_RNA) where: Base-Base interactions energy: -307.534 where: short stacking energy: -121.313 Base-Backbone interact. energy: 0.475 local terms energy: -125.868882 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -342.592154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.592154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.592154 (E_RNA) where: Base-Base interactions energy: -249.051 where: short stacking energy: -97.513 Base-Backbone interact. energy: -0.175 local terms energy: -93.366067 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -5.732 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -28.202 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: 314 Temperature: 1.350000 Total energy: -123.817197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.817197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.817197 (E_RNA) where: Base-Base interactions energy: -49.411 where: short stacking energy: -38.625 Base-Backbone interact. energy: -0.425 local terms energy: -73.981033 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -487.012479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.012479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.012479 (E_RNA) where: Base-Base interactions energy: -338.147 where: short stacking energy: -135.749 Base-Backbone interact. energy: -0.000 local terms energy: -148.865689 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -45.220 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: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -475.522015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522015 (E_RNA) where: Base-Base interactions energy: -336.830 where: short stacking energy: -132.432 Base-Backbone interact. energy: -0.461 local terms energy: -138.230796 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -40.506 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -463.017457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.017457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.017457 (E_RNA) where: Base-Base interactions energy: -323.182 where: short stacking energy: -126.292 Base-Backbone interact. energy: -0.101 local terms energy: -139.735030 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -36.737 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: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -438.202503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.202503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.202503 (E_RNA) where: Base-Base interactions energy: -315.489 where: short stacking energy: -125.634 Base-Backbone interact. energy: 0.817 local terms energy: -123.530574 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -440.682463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.682463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.682463 (E_RNA) where: Base-Base interactions energy: -317.945 where: short stacking energy: -125.926 Base-Backbone interact. energy: -0.115 local terms energy: -124.028199 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -445.307445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.307445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.307445 (E_RNA) where: Base-Base interactions energy: -311.682 where: short stacking energy: -126.371 Base-Backbone interact. energy: -0.007 local terms energy: -133.618502 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -432.576015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.576015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.576015 (E_RNA) where: Base-Base interactions energy: -301.647 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.001 local terms energy: -130.928540 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -401.016376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.016376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.016376 (E_RNA) where: Base-Base interactions energy: -277.466 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.146 local terms energy: -124.525625 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -350.106215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.106215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.106215 (E_RNA) where: Base-Base interactions energy: -239.550 where: short stacking energy: -92.485 Base-Backbone interact. energy: -0.120 local terms energy: -110.435720 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -110.893296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.893296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.893296 (E_RNA) where: Base-Base interactions energy: -42.111 where: short stacking energy: -21.093 Base-Backbone interact. energy: -0.688 local terms energy: -68.094039 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: 5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -483.222259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.222259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.222259 (E_RNA) where: Base-Base interactions energy: -339.303 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.587 local terms energy: -143.332685 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -478.285264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.285264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.285264 (E_RNA) where: Base-Base interactions energy: -343.297 where: short stacking energy: -137.813 Base-Backbone interact. energy: -0.055 local terms energy: -134.933487 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -462.938022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.938022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.938022 (E_RNA) where: Base-Base interactions energy: -334.947 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.003 local terms energy: -127.987809 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -452.501747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.501747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.501747 (E_RNA) where: Base-Base interactions energy: -319.466 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.277 local terms energy: -133.167468 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -451.831974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.831974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.831974 (E_RNA) where: Base-Base interactions energy: -318.069 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.005 local terms energy: -133.757288 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -40.899 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -434.402076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.402076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.402076 (E_RNA) where: Base-Base interactions energy: -308.162 where: short stacking energy: -121.319 Base-Backbone interact. energy: -0.055 local terms energy: -126.617017 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -437.075047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.075047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.075047 (E_RNA) where: Base-Base interactions energy: -314.505 where: short stacking energy: -124.134 Base-Backbone interact. energy: -0.254 local terms energy: -122.316631 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -394.013962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.013962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.013962 (E_RNA) where: Base-Base interactions energy: -280.470 where: short stacking energy: -103.797 Base-Backbone interact. energy: -0.051 local terms energy: -113.492243 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -350.349646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.349646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.349646 (E_RNA) where: Base-Base interactions energy: -257.265 where: short stacking energy: -97.034 Base-Backbone interact. energy: -0.062 local terms energy: -93.022269 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -104.122439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.122439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.122439 (E_RNA) where: Base-Base interactions energy: -42.314 where: short stacking energy: -33.207 Base-Backbone interact. energy: -0.516 local terms energy: -63.630564 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: 1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -484.059668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.059668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.059668 (E_RNA) where: Base-Base interactions energy: -342.835 where: short stacking energy: -144.998 Base-Backbone interact. energy: -0.001 local terms energy: -141.223616 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -43.646 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: 317 Temperature: 0.950000 Total energy: -461.202819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.202819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.202819 (E_RNA) where: Base-Base interactions energy: -323.534 where: short stacking energy: -126.272 Base-Backbone interact. energy: -0.006 local terms energy: -137.662760 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -40.155 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -460.251561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.251561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.251561 (E_RNA) where: Base-Base interactions energy: -333.012 where: short stacking energy: -137.412 Base-Backbone interact. energy: -0.196 local terms energy: -127.043672 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -43.029 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -453.686351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.686351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.686351 (E_RNA) where: Base-Base interactions energy: -321.533 where: short stacking energy: -121.375 Base-Backbone interact. energy: -0.579 local terms energy: -131.574050 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -455.343328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.343328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.343328 (E_RNA) where: Base-Base interactions energy: -327.236 where: short stacking energy: -123.571 Base-Backbone interact. energy: -0.139 local terms energy: -127.967933 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -441.029745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.029745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.029745 (E_RNA) where: Base-Base interactions energy: -324.244 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.092 local terms energy: -116.694579 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -35.288 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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -441.276611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.276611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.276611 (E_RNA) where: Base-Base interactions energy: -320.541 where: short stacking energy: -126.174 Base-Backbone interact. energy: -0.108 local terms energy: -122.206654 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -385.343484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.343484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.343484 (E_RNA) where: Base-Base interactions energy: -276.138 where: short stacking energy: -111.320 Base-Backbone interact. energy: -0.042 local terms energy: -109.163263 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -33.700 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -385.544099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.544099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.544099 (E_RNA) where: Base-Base interactions energy: -275.491 where: short stacking energy: -107.216 Base-Backbone interact. energy: -0.051 local terms energy: -110.565891 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -110.390387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.390387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.390387 (E_RNA) where: Base-Base interactions energy: -40.709 where: short stacking energy: -13.808 Base-Backbone interact. energy: -1.402 local terms energy: -68.279517 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: 7.364 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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -476.895972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.895972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.895972 (E_RNA) where: Base-Base interactions energy: -330.660 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.022 local terms energy: -146.214576 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -479.143509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.143509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.143509 (E_RNA) where: Base-Base interactions energy: -333.846 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.001 local terms energy: -145.295808 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -455.466327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.466327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.466327 (E_RNA) where: Base-Base interactions energy: -325.451 where: short stacking energy: -131.711 Base-Backbone interact. energy: -0.007 local terms energy: -131.990184 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -457.487002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.487002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.487002 (E_RNA) where: Base-Base interactions energy: -320.038 where: short stacking energy: -126.383 Base-Backbone interact. energy: -0.093 local terms energy: -138.004336 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -457.251607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.251607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.251607 (E_RNA) where: Base-Base interactions energy: -325.170 where: short stacking energy: -127.417 Base-Backbone interact. energy: -0.000 local terms energy: -132.081380 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -41.114 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -434.646823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.646823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.646823 (E_RNA) where: Base-Base interactions energy: -307.874 where: short stacking energy: -123.607 Base-Backbone interact. energy: -0.609 local terms energy: -126.164083 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -387.275746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.275746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.275746 (E_RNA) where: Base-Base interactions energy: -282.770 where: short stacking energy: -107.983 Base-Backbone interact. energy: -0.003 local terms energy: -104.502286 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -31.833 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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -417.656978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.656978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.656978 (E_RNA) where: Base-Base interactions energy: -296.843 where: short stacking energy: -114.366 Base-Backbone interact. energy: -0.060 local terms energy: -120.753855 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -378.965714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.965714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.965714 (E_RNA) where: Base-Base interactions energy: -260.435 where: short stacking energy: -95.851 Base-Backbone interact. energy: -2.272 local terms energy: -116.973194 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -110.144893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.144893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.144893 (E_RNA) where: Base-Base interactions energy: -33.760 where: short stacking energy: -29.552 Base-Backbone interact. energy: -0.035 local terms energy: -77.832256 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -16.192 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: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -478.707014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.707014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.707014 (E_RNA) where: Base-Base interactions energy: -334.676 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.003 local terms energy: -144.027067 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -40.548 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -476.931886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.931886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.931886 (E_RNA) where: Base-Base interactions energy: -328.809 where: short stacking energy: -126.003 Base-Backbone interact. energy: -0.000 local terms energy: -148.122921 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -453.773334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.773334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.773334 (E_RNA) where: Base-Base interactions energy: -320.540 where: short stacking energy: -122.454 Base-Backbone interact. energy: -0.718 local terms energy: -132.527414 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -469.545581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.545581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.545581 (E_RNA) where: Base-Base interactions energy: -336.546 where: short stacking energy: -136.410 Base-Backbone interact. energy: -0.004 local terms energy: -133.645253 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -454.262027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.262027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.262027 (E_RNA) where: Base-Base interactions energy: -324.804 where: short stacking energy: -134.386 Base-Backbone interact. energy: -0.723 local terms energy: -128.735740 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -42.396 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: 319 Temperature: 1.150000 Total energy: -431.778275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.778275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.778275 (E_RNA) where: Base-Base interactions energy: -299.157 where: short stacking energy: -116.797 Base-Backbone interact. energy: -0.061 local terms energy: -132.559962 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -39.702 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: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -436.861742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.861742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.861742 (E_RNA) where: Base-Base interactions energy: -313.765 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.998 local terms energy: -122.099447 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -38.554 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -395.306443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.306443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.306443 (E_RNA) where: Base-Base interactions energy: -283.119 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.313 local terms energy: -111.874696 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -382.137148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.137148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.137148 (E_RNA) where: Base-Base interactions energy: -267.988 where: short stacking energy: -107.370 Base-Backbone interact. energy: -0.149 local terms energy: -114.000263 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -111.706944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.706944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.706944 (E_RNA) where: Base-Base interactions energy: -40.391 where: short stacking energy: -31.620 Base-Backbone interact. energy: -0.407 local terms energy: -70.909654 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: 10.508 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: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -467.193884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.193884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.193884 (E_RNA) where: Base-Base interactions energy: -327.791 where: short stacking energy: -128.306 Base-Backbone interact. energy: -0.042 local terms energy: -139.360858 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -465.224685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.224685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.224685 (E_RNA) where: Base-Base interactions energy: -331.934 where: short stacking energy: -137.079 Base-Backbone interact. energy: -0.002 local terms energy: -133.288642 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -468.287452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.287452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.287452 (E_RNA) where: Base-Base interactions energy: -328.643 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.211 local terms energy: -140.695361 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -456.744834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.744834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.744834 (E_RNA) where: Base-Base interactions energy: -330.286 where: short stacking energy: -127.137 Base-Backbone interact. energy: 0.054 local terms energy: -126.513397 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -35.527 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: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -455.632925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.632925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.632925 (E_RNA) where: Base-Base interactions energy: -314.381 where: short stacking energy: -122.058 Base-Backbone interact. energy: -0.000 local terms energy: -141.380428 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -447.867320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.867320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.867320 (E_RNA) where: Base-Base interactions energy: -318.377 where: short stacking energy: -125.349 Base-Backbone interact. energy: -0.001 local terms energy: -129.489522 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -436.154671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.154671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.154671 (E_RNA) where: Base-Base interactions energy: -309.035 where: short stacking energy: -118.503 Base-Backbone interact. energy: -0.221 local terms energy: -126.897849 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -387.627313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.627313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.627313 (E_RNA) where: Base-Base interactions energy: -276.231 where: short stacking energy: -103.776 Base-Backbone interact. energy: -0.039 local terms energy: -113.198470 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -389.264920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.264920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.264920 (E_RNA) where: Base-Base interactions energy: -270.649 where: short stacking energy: -107.564 Base-Backbone interact. energy: -0.064 local terms energy: -118.552410 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -105.707774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.707774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.707774 (E_RNA) where: Base-Base interactions energy: -30.788 where: short stacking energy: -25.079 Base-Backbone interact. energy: -0.611 local terms energy: -74.308861 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: 3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -481.453797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.453797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.453797 (E_RNA) where: Base-Base interactions energy: -339.538 where: short stacking energy: -141.333 Base-Backbone interact. energy: -0.009 local terms energy: -141.906876 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -470.268092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.268092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.268092 (E_RNA) where: Base-Base interactions energy: -336.360 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.002 local terms energy: -133.905681 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -40.494 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: 321 Temperature: 1.000000 Total energy: -471.977008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.977008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.977008 (E_RNA) where: Base-Base interactions energy: -333.480 where: short stacking energy: -130.559 Base-Backbone interact. energy: -0.015 local terms energy: -138.482022 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -456.223424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.223424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.223424 (E_RNA) where: Base-Base interactions energy: -320.502 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.187 local terms energy: -135.890814 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -448.881157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.881157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.881157 (E_RNA) where: Base-Base interactions energy: -313.448 where: short stacking energy: -121.738 Base-Backbone interact. energy: -0.126 local terms energy: -135.845439 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -445.463809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.463809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.463809 (E_RNA) where: Base-Base interactions energy: -316.591 where: short stacking energy: -129.010 Base-Backbone interact. energy: -0.003 local terms energy: -128.869238 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -40.714 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -433.611282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.611282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.611282 (E_RNA) where: Base-Base interactions energy: -311.996 where: short stacking energy: -121.849 Base-Backbone interact. energy: -0.790 local terms energy: -120.825398 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -41.792 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: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -404.676133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.676133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.676133 (E_RNA) where: Base-Base interactions energy: -289.426 where: short stacking energy: -112.372 Base-Backbone interact. energy: -1.186 local terms energy: -114.063809 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -377.338414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.338414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.338414 (E_RNA) where: Base-Base interactions energy: -268.565 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.400 local terms energy: -108.373480 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -112.235076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.235076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.235076 (E_RNA) where: Base-Base interactions energy: -54.755 where: short stacking energy: -28.485 Base-Backbone interact. energy: 3.065 local terms energy: -60.545635 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: 7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -476.946972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.946972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.946972 (E_RNA) where: Base-Base interactions energy: -331.925 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.179 local terms energy: -144.842539 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -472.926916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.926916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.926916 (E_RNA) where: Base-Base interactions energy: -330.743 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.003 local terms energy: -142.180453 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -41.754 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: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -468.005215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.005215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.005215 (E_RNA) where: Base-Base interactions energy: -333.822 where: short stacking energy: -127.923 Base-Backbone interact. energy: 0.522 local terms energy: -134.705118 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -464.837111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.837111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.837111 (E_RNA) where: Base-Base interactions energy: -330.410 where: short stacking energy: -133.144 Base-Backbone interact. energy: -0.297 local terms energy: -134.129227 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -42.674 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: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -449.864453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.864453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.864453 (E_RNA) where: Base-Base interactions energy: -325.079 where: short stacking energy: -130.522 Base-Backbone interact. energy: -0.332 local terms energy: -125.065371 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -456.106990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.106990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.106990 (E_RNA) where: Base-Base interactions energy: -328.065 where: short stacking energy: -133.608 Base-Backbone interact. energy: -0.305 local terms energy: -127.737055 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -41.021 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: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -425.375845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.375845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.375845 (E_RNA) where: Base-Base interactions energy: -311.763 where: short stacking energy: -121.345 Base-Backbone interact. energy: -0.148 local terms energy: -113.465022 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -32.925 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: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -429.088785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.088785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.088785 (E_RNA) where: Base-Base interactions energy: -312.820 where: short stacking energy: -124.938 Base-Backbone interact. energy: -0.377 local terms energy: -117.254614 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -382.759433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.759433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.759433 (E_RNA) where: Base-Base interactions energy: -262.656 where: short stacking energy: -99.633 Base-Backbone interact. energy: -0.900 local terms energy: -119.203342 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -118.058677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.058677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.058677 (E_RNA) where: Base-Base interactions energy: -42.677 where: short stacking energy: -38.761 Base-Backbone interact. energy: -0.116 local terms energy: -75.625100 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -485.238809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.238809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.238809 (E_RNA) where: Base-Base interactions energy: -343.258 where: short stacking energy: -128.856 Base-Backbone interact. energy: -0.020 local terms energy: -141.961703 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -40.321 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: 323 Temperature: 0.950000 Total energy: -469.578265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.578265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.578265 (E_RNA) where: Base-Base interactions energy: -331.717 where: short stacking energy: -124.793 Base-Backbone interact. energy: -0.290 local terms energy: -137.570693 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -467.761813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.761813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.761813 (E_RNA) where: Base-Base interactions energy: -329.981 where: short stacking energy: -130.881 Base-Backbone interact. energy: -0.023 local terms energy: -137.970561 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -473.371273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.371273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.371273 (E_RNA) where: Base-Base interactions energy: -329.904 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.005 local terms energy: -143.692343 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -454.769619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.769619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.769619 (E_RNA) where: Base-Base interactions energy: -321.736 where: short stacking energy: -131.541 Base-Backbone interact. energy: -0.002 local terms energy: -133.032075 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -36.157 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: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -448.251156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.251156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.251156 (E_RNA) where: Base-Base interactions energy: -320.451 where: short stacking energy: -129.798 Base-Backbone interact. energy: -0.002 local terms energy: -127.798573 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -43.909 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -430.452392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.452392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.452392 (E_RNA) where: Base-Base interactions energy: -308.831 where: short stacking energy: -113.930 Base-Backbone interact. energy: -0.259 local terms energy: -121.361843 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -431.096412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.096412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.096412 (E_RNA) where: Base-Base interactions energy: -306.516 where: short stacking energy: -118.353 Base-Backbone interact. energy: 0.178 local terms energy: -124.759180 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -36.316 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: 323 Temperature: 1.300000 Total energy: -375.515188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.515188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.515188 (E_RNA) where: Base-Base interactions energy: -264.731 where: short stacking energy: -103.055 Base-Backbone interact. energy: -0.003 local terms energy: -110.781518 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -19.840 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -111.432840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.432840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.432840 (E_RNA) where: Base-Base interactions energy: -54.686 where: short stacking energy: -25.784 Base-Backbone interact. energy: -0.757 local terms energy: -55.990633 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: 7.070 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -473.302770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.302770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.302770 (E_RNA) where: Base-Base interactions energy: -328.353 where: short stacking energy: -132.825 Base-Backbone interact. energy: -0.247 local terms energy: -144.703183 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -39.326 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -472.559296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.559296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.559296 (E_RNA) where: Base-Base interactions energy: -333.487 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.116 local terms energy: -138.956919 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -43.014 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -469.389672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.389672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.389672 (E_RNA) where: Base-Base interactions energy: -327.926 where: short stacking energy: -130.665 Base-Backbone interact. energy: -0.042 local terms energy: -141.422262 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -439.775002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.775002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.775002 (E_RNA) where: Base-Base interactions energy: -320.471 where: short stacking energy: -134.832 Base-Backbone interact. energy: -0.001 local terms energy: -119.302778 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -40.927 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: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -454.230329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.230329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.230329 (E_RNA) where: Base-Base interactions energy: -321.069 where: short stacking energy: -128.692 Base-Backbone interact. energy: -0.002 local terms energy: -133.159155 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -40.924 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -456.141623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.141623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.141623 (E_RNA) where: Base-Base interactions energy: -325.289 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.054 local terms energy: -130.797903 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -39.165 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: 324 Temperature: 1.200000 Total energy: -426.366848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.366848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.366848 (E_RNA) where: Base-Base interactions energy: -301.311 where: short stacking energy: -117.962 Base-Backbone interact. energy: -0.085 local terms energy: -124.970700 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -36.554 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: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -389.025795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.025795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.025795 (E_RNA) where: Base-Base interactions energy: -277.457 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.118 local terms energy: -111.451424 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -367.561630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.561630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.561630 (E_RNA) where: Base-Base interactions energy: -252.159 where: short stacking energy: -95.880 Base-Backbone interact. energy: -0.041 local terms energy: -115.360825 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -111.780513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.780513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.780513 (E_RNA) where: Base-Base interactions energy: -35.767 where: short stacking energy: -34.781 Base-Backbone interact. energy: -0.203 local terms energy: -75.810379 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -469.518925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.518925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.518925 (E_RNA) where: Base-Base interactions energy: -322.102 where: short stacking energy: -128.088 Base-Backbone interact. energy: -0.007 local terms energy: -147.410364 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -41.849 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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -474.914868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.914868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.914868 (E_RNA) where: Base-Base interactions energy: -340.799 where: short stacking energy: -128.282 Base-Backbone interact. energy: -0.047 local terms energy: -134.068863 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -454.712270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.712270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.712270 (E_RNA) where: Base-Base interactions energy: -316.147 where: short stacking energy: -132.002 Base-Backbone interact. energy: -0.045 local terms energy: -138.520357 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -40.786 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: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -460.525699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.525699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.525699 (E_RNA) where: Base-Base interactions energy: -317.155 where: short stacking energy: -127.002 Base-Backbone interact. energy: -0.104 local terms energy: -143.266126 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -453.536036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.536036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.536036 (E_RNA) where: Base-Base interactions energy: -326.188 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.003 local terms energy: -127.344815 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -405.863845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.863845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.863845 (E_RNA) where: Base-Base interactions energy: -283.803 where: short stacking energy: -115.968 Base-Backbone interact. energy: -0.123 local terms energy: -121.938032 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -33.804 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -440.551964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.551964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.551964 (E_RNA) where: Base-Base interactions energy: -321.334 where: short stacking energy: -127.378 Base-Backbone interact. energy: -0.002 local terms energy: -120.643139 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -396.883563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.883563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.883563 (E_RNA) where: Base-Base interactions energy: -275.354 where: short stacking energy: -108.472 Base-Backbone interact. energy: -0.003 local terms energy: -121.525865 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -33.067 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: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -399.380961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.380961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.380961 (E_RNA) where: Base-Base interactions energy: -289.002 where: short stacking energy: -115.532 Base-Backbone interact. energy: -0.352 local terms energy: -110.026847 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -117.330725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.330725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.330725 (E_RNA) where: Base-Base interactions energy: -24.963 where: short stacking energy: -25.066 Base-Backbone interact. energy: -0.450 local terms energy: -91.918309 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -16.840 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -481.525804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.525804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.525804 (E_RNA) where: Base-Base interactions energy: -339.497 where: short stacking energy: -136.172 Base-Backbone interact. energy: -0.351 local terms energy: -141.677377 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -39.344 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: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -477.507672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.507672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.507672 (E_RNA) where: Base-Base interactions energy: -341.832 where: short stacking energy: -133.484 Base-Backbone interact. energy: -0.790 local terms energy: -135.457241 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -449.413922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.413922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.413922 (E_RNA) where: Base-Base interactions energy: -322.020 where: short stacking energy: -121.427 Base-Backbone interact. energy: 1.117 local terms energy: -128.510785 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -36.966 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -460.097694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.097694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.097694 (E_RNA) where: Base-Base interactions energy: -324.074 where: short stacking energy: -126.909 Base-Backbone interact. energy: -0.006 local terms energy: -136.017007 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -39.773 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: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -424.450339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.450339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.450339 (E_RNA) where: Base-Base interactions energy: -301.890 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.764 local terms energy: -121.796111 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -435.345346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.345346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.345346 (E_RNA) where: Base-Base interactions energy: -305.285 where: short stacking energy: -119.646 Base-Backbone interact. energy: -0.296 local terms energy: -129.764585 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -38.310 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: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -412.386739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.386739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.386739 (E_RNA) where: Base-Base interactions energy: -288.647 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.103 local terms energy: -123.636370 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -393.577430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.577430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.577430 (E_RNA) where: Base-Base interactions energy: -284.597 where: short stacking energy: -114.489 Base-Backbone interact. energy: -0.217 local terms energy: -108.763187 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -38.219 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -355.404612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.404612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.404612 (E_RNA) where: Base-Base interactions energy: -239.411 where: short stacking energy: -86.340 Base-Backbone interact. energy: -0.674 local terms energy: -115.319347 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -29.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -124.255162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.255162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.255162 (E_RNA) where: Base-Base interactions energy: -48.879 where: short stacking energy: -27.447 Base-Backbone interact. energy: -1.466 local terms energy: -73.909333 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: 2.921 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: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -498.333020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.333020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.333020 (E_RNA) where: Base-Base interactions energy: -350.107 where: short stacking energy: -143.597 Base-Backbone interact. energy: -0.124 local terms energy: -148.102505 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -44.071 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: 327 Temperature: 0.950000 Total energy: -476.874766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.874766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.874766 (E_RNA) where: Base-Base interactions energy: -330.950 where: short stacking energy: -129.637 Base-Backbone interact. energy: -0.228 local terms energy: -145.696703 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -39.918 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -456.155481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.155481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.155481 (E_RNA) where: Base-Base interactions energy: -322.502 where: short stacking energy: -126.527 Base-Backbone interact. energy: -0.223 local terms energy: -133.430072 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -38.975 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -452.904857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.904857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.904857 (E_RNA) where: Base-Base interactions energy: -326.389 where: short stacking energy: -122.994 Base-Backbone interact. energy: -0.176 local terms energy: -126.339899 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -454.034112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.034112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.034112 (E_RNA) where: Base-Base interactions energy: -319.972 where: short stacking energy: -124.736 Base-Backbone interact. energy: -0.392 local terms energy: -133.670289 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -36.994 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: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -400.769799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.769799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.769799 (E_RNA) where: Base-Base interactions energy: -284.426 where: short stacking energy: -105.098 Base-Backbone interact. energy: -0.160 local terms energy: -116.183371 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -405.976124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.976124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.976124 (E_RNA) where: Base-Base interactions energy: -293.528 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.017 local terms energy: -113.002627 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -380.925679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.925679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.925679 (E_RNA) where: Base-Base interactions energy: -267.943 where: short stacking energy: -104.837 Base-Backbone interact. energy: 0.486 local terms energy: -113.468171 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -33.935 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: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -408.065127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.065127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.065127 (E_RNA) where: Base-Base interactions energy: -283.091 where: short stacking energy: -111.906 Base-Backbone interact. energy: -0.014 local terms energy: -124.959812 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -35.886 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: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -107.929712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.929712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.929712 (E_RNA) where: Base-Base interactions energy: -38.637 where: short stacking energy: -26.057 Base-Backbone interact. energy: 0.045 local terms energy: -69.464067 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -6.808 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: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -483.727023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.727023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.727023 (E_RNA) where: Base-Base interactions energy: -344.099 where: short stacking energy: -134.576 Base-Backbone interact. energy: -0.108 local terms energy: -139.520222 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -479.643234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.643234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.643234 (E_RNA) where: Base-Base interactions energy: -336.752 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.002 local terms energy: -145.093104 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -468.759969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.759969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.759969 (E_RNA) where: Base-Base interactions energy: -337.274 where: short stacking energy: -132.480 Base-Backbone interact. energy: 0.195 local terms energy: -131.680486 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -41.140 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: 328 Temperature: 1.050000 Total energy: -463.880788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.880788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.880788 (E_RNA) where: Base-Base interactions energy: -328.045 where: short stacking energy: -122.744 Base-Backbone interact. energy: -0.129 local terms energy: -135.706957 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -407.747358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.747358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.747358 (E_RNA) where: Base-Base interactions energy: -291.729 where: short stacking energy: -110.270 Base-Backbone interact. energy: -0.202 local terms energy: -115.816996 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -462.518964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.518964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.518964 (E_RNA) where: Base-Base interactions energy: -322.655 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.001 local terms energy: -139.862797 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -418.274891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.274891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.274891 (E_RNA) where: Base-Base interactions energy: -305.936 where: short stacking energy: -117.912 Base-Backbone interact. energy: -0.119 local terms energy: -112.219946 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -30.741 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -373.340935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.340935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.340935 (E_RNA) where: Base-Base interactions energy: -267.903 where: short stacking energy: -105.508 Base-Backbone interact. energy: 0.730 local terms energy: -106.168255 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -24.444 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: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -433.520374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.520374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.520374 (E_RNA) where: Base-Base interactions energy: -309.698 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.073 local terms energy: -125.426179 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -110.761331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.761331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.761331 (E_RNA) where: Base-Base interactions energy: -36.058 where: short stacking energy: -31.675 Base-Backbone interact. energy: -1.262 local terms energy: -73.440973 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -4.670 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: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -477.997671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.997671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.997671 (E_RNA) where: Base-Base interactions energy: -336.342 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.831 local terms energy: -143.108442 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -463.414597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.414597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.414597 (E_RNA) where: Base-Base interactions energy: -329.604 where: short stacking energy: -128.069 Base-Backbone interact. energy: -0.091 local terms energy: -134.887328 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -469.316030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.316030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316030 (E_RNA) where: Base-Base interactions energy: -330.665 where: short stacking energy: -138.468 Base-Backbone interact. energy: -0.043 local terms energy: -138.607562 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -469.477674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.477674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.477674 (E_RNA) where: Base-Base interactions energy: -337.053 where: short stacking energy: -131.532 Base-Backbone interact. energy: -0.302 local terms energy: -132.709856 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -418.233982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.233982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.233982 (E_RNA) where: Base-Base interactions energy: -292.357 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.801 local terms energy: -125.075944 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -32.106 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: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -446.577425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.577425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.577425 (E_RNA) where: Base-Base interactions energy: -320.452 where: short stacking energy: -124.843 Base-Backbone interact. energy: -0.043 local terms energy: -126.083271 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -39.767 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: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -420.748150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.748150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.748150 (E_RNA) where: Base-Base interactions energy: -299.676 where: short stacking energy: -122.391 Base-Backbone interact. energy: -0.581 local terms energy: -120.491158 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -425.568215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.568215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.568215 (E_RNA) where: Base-Base interactions energy: -305.521 where: short stacking energy: -120.775 Base-Backbone interact. energy: -0.021 local terms energy: -120.026347 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -389.674821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.674821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.674821 (E_RNA) where: Base-Base interactions energy: -269.860 where: short stacking energy: -103.444 Base-Backbone interact. energy: -0.125 local terms energy: -119.690108 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -35.226 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: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -104.485933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.485933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.485933 (E_RNA) where: Base-Base interactions energy: -33.352 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.881 local terms energy: -70.253129 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -17.374 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: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -475.880932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.880932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.880932 (E_RNA) where: Base-Base interactions energy: -336.136 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.002 local terms energy: -139.743126 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -41.421 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: 330 Temperature: 0.950000 Total energy: -461.398715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.398715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.398715 (E_RNA) where: Base-Base interactions energy: -326.093 where: short stacking energy: -130.189 Base-Backbone interact. energy: -0.177 local terms energy: -136.627885 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -468.183344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.183344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.183344 (E_RNA) where: Base-Base interactions energy: -322.141 where: short stacking energy: -126.610 Base-Backbone interact. energy: -0.003 local terms energy: -146.039353 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -457.882583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.882583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.882583 (E_RNA) where: Base-Base interactions energy: -321.732 where: short stacking energy: -127.399 Base-Backbone interact. energy: 0.116 local terms energy: -137.020827 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -435.029169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.029169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.029169 (E_RNA) where: Base-Base interactions energy: -313.222 where: short stacking energy: -118.971 Base-Backbone interact. energy: -0.001 local terms energy: -121.805380 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -40.978 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -408.343081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.343081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.343081 (E_RNA) where: Base-Base interactions energy: -279.182 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.101 local terms energy: -129.059941 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -436.176377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.176377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.176377 (E_RNA) where: Base-Base interactions energy: -310.756 where: short stacking energy: -124.554 Base-Backbone interact. energy: 0.749 local terms energy: -126.169776 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -39.557 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -416.936719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.936719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.936719 (E_RNA) where: Base-Base interactions energy: -304.623 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.053 local terms energy: -112.261513 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -374.967935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.967935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.967935 (E_RNA) where: Base-Base interactions energy: -269.973 where: short stacking energy: -105.628 Base-Backbone interact. energy: -0.127 local terms energy: -104.868205 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -32.597 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: 330 Temperature: 1.350000 Total energy: -128.014660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.014660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.014660 (E_RNA) where: Base-Base interactions energy: -43.408 where: short stacking energy: -40.924 Base-Backbone interact. energy: 5.621 local terms energy: -90.368728 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -479.626579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.626579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.626579 (E_RNA) where: Base-Base interactions energy: -336.582 where: short stacking energy: -135.052 Base-Backbone interact. energy: -0.001 local terms energy: -143.043765 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -468.413008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.413008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.413008 (E_RNA) where: Base-Base interactions energy: -314.849 where: short stacking energy: -130.108 Base-Backbone interact. energy: -0.001 local terms energy: -153.562894 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -464.964919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.964919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.964919 (E_RNA) where: Base-Base interactions energy: -327.680 where: short stacking energy: -129.630 Base-Backbone interact. energy: -0.442 local terms energy: -136.842501 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -451.030784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.030784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.030784 (E_RNA) where: Base-Base interactions energy: -317.905 where: short stacking energy: -128.648 Base-Backbone interact. energy: -0.002 local terms energy: -133.124321 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -444.447898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.447898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.447898 (E_RNA) where: Base-Base interactions energy: -314.368 where: short stacking energy: -126.206 Base-Backbone interact. energy: -0.294 local terms energy: -129.786389 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -36.492 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -427.893566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.893566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.893566 (E_RNA) where: Base-Base interactions energy: -306.701 where: short stacking energy: -116.192 Base-Backbone interact. energy: -0.129 local terms energy: -121.062958 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -36.706 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -410.234310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.234310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.234310 (E_RNA) where: Base-Base interactions energy: -292.539 where: short stacking energy: -110.563 Base-Backbone interact. energy: -0.294 local terms energy: -117.401032 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -32.547 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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -384.547687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.547687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.547687 (E_RNA) where: Base-Base interactions energy: -276.443 where: short stacking energy: -102.670 Base-Backbone interact. energy: 2.303 local terms energy: -110.408337 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -413.970140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.970140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.970140 (E_RNA) where: Base-Base interactions energy: -301.606 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.013 local terms energy: -112.965474 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -107.653509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.653509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.653509 (E_RNA) where: Base-Base interactions energy: -50.792 where: short stacking energy: -23.403 Base-Backbone interact. energy: -0.262 local terms energy: -56.599116 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: 2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -487.647711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.647711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.647711 (E_RNA) where: Base-Base interactions energy: -338.073 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.414 local terms energy: -149.159917 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -43.441 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: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -477.297034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.297034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.297034 (E_RNA) where: Base-Base interactions energy: -329.209 where: short stacking energy: -131.298 Base-Backbone interact. energy: -0.572 local terms energy: -147.515754 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -473.417987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.417987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.417987 (E_RNA) where: Base-Base interactions energy: -334.645 where: short stacking energy: -125.535 Base-Backbone interact. energy: 0.678 local terms energy: -139.450592 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -42.268 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -438.546070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.546070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.546070 (E_RNA) where: Base-Base interactions energy: -310.588 where: short stacking energy: -124.013 Base-Backbone interact. energy: -0.038 local terms energy: -127.919986 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -38.903 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -455.325528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.325528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.325528 (E_RNA) where: Base-Base interactions energy: -319.251 where: short stacking energy: -126.877 Base-Backbone interact. energy: -0.037 local terms energy: -136.037666 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -437.124783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.124783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.124783 (E_RNA) where: Base-Base interactions energy: -320.373 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.257 local terms energy: -116.494305 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -427.171396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.171396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.171396 (E_RNA) where: Base-Base interactions energy: -310.056 where: short stacking energy: -117.880 Base-Backbone interact. energy: -0.159 local terms energy: -116.956801 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -385.362242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.362242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.362242 (E_RNA) where: Base-Base interactions energy: -269.336 where: short stacking energy: -106.646 Base-Backbone interact. energy: -0.185 local terms energy: -115.841045 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -421.082664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.082664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.082664 (E_RNA) where: Base-Base interactions energy: -302.904 where: short stacking energy: -116.676 Base-Backbone interact. energy: -0.320 local terms energy: -117.878074 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -118.354466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.354466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.354466 (E_RNA) where: Base-Base interactions energy: -51.825 where: short stacking energy: -40.412 Base-Backbone interact. energy: 0.621 local terms energy: -67.150485 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -8.881 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: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -484.998864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.998864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.998864 (E_RNA) where: Base-Base interactions energy: -340.314 where: short stacking energy: -142.818 Base-Backbone interact. energy: -0.240 local terms energy: -144.450773 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -470.165548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.165548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.165548 (E_RNA) where: Base-Base interactions energy: -334.341 where: short stacking energy: -129.041 Base-Backbone interact. energy: -0.178 local terms energy: -135.646868 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -42.685 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: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -466.435980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.435980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.435980 (E_RNA) where: Base-Base interactions energy: -325.335 where: short stacking energy: -131.109 Base-Backbone interact. energy: -0.735 local terms energy: -140.366448 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -42.764 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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -441.643069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.643069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.643069 (E_RNA) where: Base-Base interactions energy: -310.826 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.077 local terms energy: -130.740213 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -38.136 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -443.658567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.658567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.658567 (E_RNA) where: Base-Base interactions energy: -316.022 where: short stacking energy: -127.709 Base-Backbone interact. energy: -0.001 local terms energy: -127.635270 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -40.314 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: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -428.610857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.610857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.610857 (E_RNA) where: Base-Base interactions energy: -307.690 where: short stacking energy: -123.164 Base-Backbone interact. energy: -0.004 local terms energy: -120.916946 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -34.937 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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -412.476754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.476754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.476754 (E_RNA) where: Base-Base interactions energy: -299.177 where: short stacking energy: -112.388 Base-Backbone interact. energy: -0.038 local terms energy: -113.262354 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -422.784419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.784419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.784419 (E_RNA) where: Base-Base interactions energy: -302.062 where: short stacking energy: -118.069 Base-Backbone interact. energy: -0.063 local terms energy: -120.658858 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -365.967536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.967536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.967536 (E_RNA) where: Base-Base interactions energy: -260.954 where: short stacking energy: -104.809 Base-Backbone interact. energy: 1.801 local terms energy: -106.815392 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -27.466 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: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -108.415498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.415498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.415498 (E_RNA) where: Base-Base interactions energy: -44.368 where: short stacking energy: -19.721 Base-Backbone interact. energy: -0.278 local terms energy: -65.745494 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: 7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -476.576293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.576293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.576293 (E_RNA) where: Base-Base interactions energy: -332.045 where: short stacking energy: -138.144 Base-Backbone interact. energy: -0.124 local terms energy: -144.406961 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -486.872481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.872481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.872481 (E_RNA) where: Base-Base interactions energy: -348.734 where: short stacking energy: -137.062 Base-Backbone interact. energy: -0.020 local terms energy: -138.118519 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -459.432818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.432818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.432818 (E_RNA) where: Base-Base interactions energy: -326.932 where: short stacking energy: -129.552 Base-Backbone interact. energy: -0.004 local terms energy: -132.620868 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -455.595453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.595453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.595453 (E_RNA) where: Base-Base interactions energy: -319.581 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.000 local terms energy: -136.026399 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -436.316406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.316406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.316406 (E_RNA) where: Base-Base interactions energy: -315.539 where: short stacking energy: -120.979 Base-Backbone interact. energy: -0.050 local terms energy: -123.122110 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -431.273034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.273034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.273034 (E_RNA) where: Base-Base interactions energy: -318.912 where: short stacking energy: -119.871 Base-Backbone interact. energy: 1.070 local terms energy: -113.431183 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -36.814 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: 334 Temperature: 1.200000 Total energy: -422.996890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.996890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.996890 (E_RNA) where: Base-Base interactions energy: -305.188 where: short stacking energy: -113.901 Base-Backbone interact. energy: -0.083 local terms energy: -117.726031 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -405.695508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.695508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.695508 (E_RNA) where: Base-Base interactions energy: -290.825 where: short stacking energy: -114.181 Base-Backbone interact. energy: -0.202 local terms energy: -115.255852 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -338.935937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.935937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.935937 (E_RNA) where: Base-Base interactions energy: -233.870 where: short stacking energy: -92.535 Base-Backbone interact. energy: 0.545 local terms energy: -105.610974 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -112.722673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.722673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.722673 (E_RNA) where: Base-Base interactions energy: -39.680 where: short stacking energy: -29.174 Base-Backbone interact. energy: -0.563 local terms energy: -73.435112 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: 3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -485.922996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.922996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.922996 (E_RNA) where: Base-Base interactions energy: -343.200 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.002 local terms energy: -142.720778 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -44.435 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: 335 Temperature: 0.950000 Total energy: -486.428429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.428429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.428429 (E_RNA) where: Base-Base interactions energy: -346.838 where: short stacking energy: -126.371 Base-Backbone interact. energy: -0.134 local terms energy: -139.456594 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -464.317416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.317416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.317416 (E_RNA) where: Base-Base interactions energy: -323.348 where: short stacking energy: -128.671 Base-Backbone interact. energy: -0.108 local terms energy: -140.861474 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -41.092 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -447.053500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.053500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.053500 (E_RNA) where: Base-Base interactions energy: -318.651 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.004 local terms energy: -128.398488 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -455.962034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.962034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.962034 (E_RNA) where: Base-Base interactions energy: -319.579 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.000 local terms energy: -136.382609 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -435.670576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.670576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.670576 (E_RNA) where: Base-Base interactions energy: -321.324 where: short stacking energy: -127.795 Base-Backbone interact. energy: 1.038 local terms energy: -116.312350 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -444.987880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.987880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.987880 (E_RNA) where: Base-Base interactions energy: -309.832 where: short stacking energy: -120.612 Base-Backbone interact. energy: 0.521 local terms energy: -135.677392 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -40.706 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: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -399.122450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.122450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.122450 (E_RNA) where: Base-Base interactions energy: -276.755 where: short stacking energy: -109.801 Base-Backbone interact. energy: 0.317 local terms energy: -124.678758 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -372.116489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.116489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.116489 (E_RNA) where: Base-Base interactions energy: -261.392 where: short stacking energy: -95.845 Base-Backbone interact. energy: -0.078 local terms energy: -110.646645 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -108.066619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.066619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.066619 (E_RNA) where: Base-Base interactions energy: -33.505 where: short stacking energy: -30.702 Base-Backbone interact. energy: -0.576 local terms energy: -73.985278 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: 4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -480.522054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.522054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.522054 (E_RNA) where: Base-Base interactions energy: -339.508 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.020 local terms energy: -141.283585 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -474.358760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.358760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.358760 (E_RNA) where: Base-Base interactions energy: -338.701 where: short stacking energy: -132.026 Base-Backbone interact. energy: -0.010 local terms energy: -136.072741 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -458.317990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.317990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.317990 (E_RNA) where: Base-Base interactions energy: -328.860 where: short stacking energy: -128.987 Base-Backbone interact. energy: 0.091 local terms energy: -129.549791 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -439.806908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.806908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.806908 (E_RNA) where: Base-Base interactions energy: -314.345 where: short stacking energy: -124.504 Base-Backbone interact. energy: -0.003 local terms energy: -125.459223 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -436.896971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.896971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.896971 (E_RNA) where: Base-Base interactions energy: -311.306 where: short stacking energy: -124.246 Base-Backbone interact. energy: 0.397 local terms energy: -126.612319 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -438.511252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.511252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.511252 (E_RNA) where: Base-Base interactions energy: -311.412 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.199 local terms energy: -127.336597 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -427.262582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.262582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.262582 (E_RNA) where: Base-Base interactions energy: -301.961 where: short stacking energy: -115.182 Base-Backbone interact. energy: -0.346 local terms energy: -124.955655 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -38.595 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: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -432.952623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.952623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.952623 (E_RNA) where: Base-Base interactions energy: -305.792 where: short stacking energy: -116.102 Base-Backbone interact. energy: -0.020 local terms energy: -127.140902 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -35.186 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -384.821409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.821409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.821409 (E_RNA) where: Base-Base interactions energy: -271.485 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.341 local terms energy: -112.995547 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -114.091005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.091005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.091005 (E_RNA) where: Base-Base interactions energy: -42.884 where: short stacking energy: -24.500 Base-Backbone interact. energy: -0.858 local terms energy: -70.349576 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: 6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -488.159223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.159223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.159223 (E_RNA) where: Base-Base interactions energy: -336.305 where: short stacking energy: -138.609 Base-Backbone interact. energy: -0.360 local terms energy: -151.494494 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -473.944108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.944108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.944108 (E_RNA) where: Base-Base interactions energy: -341.728 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.168 local terms energy: -132.047840 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -38.899 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: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -462.968946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.968946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.968946 (E_RNA) where: Base-Base interactions energy: -324.731 where: short stacking energy: -123.816 Base-Backbone interact. energy: -0.014 local terms energy: -138.223350 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -39.493 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: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -448.518361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.518361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.518361 (E_RNA) where: Base-Base interactions energy: -320.232 where: short stacking energy: -132.040 Base-Backbone interact. energy: -0.046 local terms energy: -131.776460 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -452.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.687742 (E_RNA) where: Base-Base interactions energy: -325.945 where: short stacking energy: -133.527 Base-Backbone interact. energy: -0.103 local terms energy: -126.639697 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -444.286503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.286503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.286503 (E_RNA) where: Base-Base interactions energy: -319.694 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.034 local terms energy: -124.852603 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -409.707541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.707541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.707541 (E_RNA) where: Base-Base interactions energy: -289.576 where: short stacking energy: -115.938 Base-Backbone interact. energy: -0.079 local terms energy: -121.204056 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -391.930852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.930852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.930852 (E_RNA) where: Base-Base interactions energy: -276.386 where: short stacking energy: -115.516 Base-Backbone interact. energy: -0.369 local terms energy: -115.176614 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -412.541356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.541356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.541356 (E_RNA) where: Base-Base interactions energy: -292.005 where: short stacking energy: -109.101 Base-Backbone interact. energy: -0.003 local terms energy: -120.533953 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -108.361568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.361568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.361568 (E_RNA) where: Base-Base interactions energy: -38.299 where: short stacking energy: -27.394 Base-Backbone interact. energy: -0.313 local terms energy: -69.749787 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: 1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -484.737666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.737666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.737666 (E_RNA) where: Base-Base interactions energy: -340.682 where: short stacking energy: -139.809 Base-Backbone interact. energy: -0.009 local terms energy: -144.125465 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -472.976787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.976787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.976787 (E_RNA) where: Base-Base interactions energy: -329.530 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.006 local terms energy: -143.441206 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -451.994986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.994986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.994986 (E_RNA) where: Base-Base interactions energy: -326.180 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.371 local terms energy: -128.037003 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -451.942108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.942108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.942108 (E_RNA) where: Base-Base interactions energy: -317.341 where: short stacking energy: -127.661 Base-Backbone interact. energy: 1.540 local terms energy: -136.672893 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -458.179436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.179436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.179436 (E_RNA) where: Base-Base interactions energy: -315.273 where: short stacking energy: -131.452 Base-Backbone interact. energy: -0.005 local terms energy: -143.239994 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -440.917929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.917929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.917929 (E_RNA) where: Base-Base interactions energy: -310.897 where: short stacking energy: -126.670 Base-Backbone interact. energy: -0.015 local terms energy: -130.005886 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -37.126 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: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -426.978054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.978054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978054 (E_RNA) where: Base-Base interactions energy: -306.086 where: short stacking energy: -120.754 Base-Backbone interact. energy: -0.803 local terms energy: -122.667291 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -394.790561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.790561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.790561 (E_RNA) where: Base-Base interactions energy: -282.154 where: short stacking energy: -101.562 Base-Backbone interact. energy: -0.550 local terms energy: -112.883170 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -354.449704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.449704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.449704 (E_RNA) where: Base-Base interactions energy: -245.387 where: short stacking energy: -95.184 Base-Backbone interact. energy: -0.107 local terms energy: -109.212950 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -105.587786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.587786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.587786 (E_RNA) where: Base-Base interactions energy: -35.895 where: short stacking energy: -32.493 Base-Backbone interact. energy: 0.064 local terms energy: -69.757161 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -488.741281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.741281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.741281 (E_RNA) where: Base-Base interactions energy: -345.073 where: short stacking energy: -138.333 Base-Backbone interact. energy: -0.036 local terms energy: -143.632516 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -466.364767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.364767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.364767 (E_RNA) where: Base-Base interactions energy: -326.980 where: short stacking energy: -129.294 Base-Backbone interact. energy: -0.124 local terms energy: -139.261374 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -459.099111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.099111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.099111 (E_RNA) where: Base-Base interactions energy: -326.029 where: short stacking energy: -125.251 Base-Backbone interact. energy: -0.130 local terms energy: -135.508392 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -443.970570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.970570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.970570 (E_RNA) where: Base-Base interactions energy: -312.897 where: short stacking energy: -120.370 Base-Backbone interact. energy: -0.007 local terms energy: -131.066446 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -452.465680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.465680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.465680 (E_RNA) where: Base-Base interactions energy: -326.189 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.026 local terms energy: -126.250306 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -432.584076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.584076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.584076 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -120.582 Base-Backbone interact. energy: -0.062 local terms energy: -121.534700 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -417.165449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.165449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.165449 (E_RNA) where: Base-Base interactions energy: -291.678 where: short stacking energy: -117.710 Base-Backbone interact. energy: -0.037 local terms energy: -125.548731 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -378.369782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.369782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369782 (E_RNA) where: Base-Base interactions energy: -275.970 where: short stacking energy: -101.691 Base-Backbone interact. energy: 0.498 local terms energy: -102.898031 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -360.496497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.496497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.496497 (E_RNA) where: Base-Base interactions energy: -260.855 where: short stacking energy: -102.267 Base-Backbone interact. energy: -0.589 local terms energy: -99.051545 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -117.207211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.207211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.207211 (E_RNA) where: Base-Base interactions energy: -41.314 where: short stacking energy: -22.204 Base-Backbone interact. energy: -0.338 local terms energy: -75.555541 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: 5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -491.125331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.125331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.125331 (E_RNA) where: Base-Base interactions energy: -344.590 where: short stacking energy: -141.586 Base-Backbone interact. energy: -0.562 local terms energy: -146.071217 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -473.083666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.083666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.083666 (E_RNA) where: Base-Base interactions energy: -333.050 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.042 local terms energy: -139.991200 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -468.857902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.857902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.857902 (E_RNA) where: Base-Base interactions energy: -333.222 where: short stacking energy: -129.254 Base-Backbone interact. energy: -0.118 local terms energy: -135.518171 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -34.623 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: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -451.953643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.953643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.953643 (E_RNA) where: Base-Base interactions energy: -318.980 where: short stacking energy: -119.484 Base-Backbone interact. energy: -0.232 local terms energy: -133.589492 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -454.162103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.162103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.162103 (E_RNA) where: Base-Base interactions energy: -328.163 where: short stacking energy: -129.865 Base-Backbone interact. energy: -0.003 local terms energy: -125.995657 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -444.105738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.105738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.105738 (E_RNA) where: Base-Base interactions energy: -320.315 where: short stacking energy: -128.065 Base-Backbone interact. energy: -0.041 local terms energy: -123.749318 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -37.176 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: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -415.050301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.050301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.050301 (E_RNA) where: Base-Base interactions energy: -292.699 where: short stacking energy: -117.310 Base-Backbone interact. energy: -0.130 local terms energy: -122.220901 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -387.279078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.279078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.279078 (E_RNA) where: Base-Base interactions energy: -274.322 where: short stacking energy: -107.729 Base-Backbone interact. energy: -0.395 local terms energy: -112.562833 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -365.607104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.607104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.607104 (E_RNA) where: Base-Base interactions energy: -267.180 where: short stacking energy: -105.265 Base-Backbone interact. energy: -0.112 local terms energy: -98.315469 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -29.401 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: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -131.073173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.073173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.073173 (E_RNA) where: Base-Base interactions energy: -65.354 where: short stacking energy: -38.450 Base-Backbone interact. energy: -1.065 local terms energy: -64.654163 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: 4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -486.494932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.494932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.494932 (E_RNA) where: Base-Base interactions energy: -342.679 where: short stacking energy: -136.556 Base-Backbone interact. energy: -0.275 local terms energy: -143.541025 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -471.603546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.603546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.603546 (E_RNA) where: Base-Base interactions energy: -333.811 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.001 local terms energy: -137.791990 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -476.176798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.176798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.176798 (E_RNA) where: Base-Base interactions energy: -337.677 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.239 local terms energy: -138.260860 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -41.162 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: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -453.439787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.439787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.439787 (E_RNA) where: Base-Base interactions energy: -324.312 where: short stacking energy: -124.318 Base-Backbone interact. energy: -0.001 local terms energy: -129.126990 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -35.900 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -445.274065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.274065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.274065 (E_RNA) where: Base-Base interactions energy: -311.009 where: short stacking energy: -118.921 Base-Backbone interact. energy: -0.026 local terms energy: -135.041310 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -438.159155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.159155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.159155 (E_RNA) where: Base-Base interactions energy: -309.868 where: short stacking energy: -124.737 Base-Backbone interact. energy: -0.280 local terms energy: -129.987585 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -412.012048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.012048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.012048 (E_RNA) where: Base-Base interactions energy: -301.269 where: short stacking energy: -119.064 Base-Backbone interact. energy: -0.227 local terms energy: -111.328488 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -436.290763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.290763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.290763 (E_RNA) where: Base-Base interactions energy: -311.787 where: short stacking energy: -119.705 Base-Backbone interact. energy: -0.038 local terms energy: -124.466195 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -38.186 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -378.550057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.550057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.550057 (E_RNA) where: Base-Base interactions energy: -272.818 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.029 local terms energy: -105.703022 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -32.834 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -138.606079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.606079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.606079 (E_RNA) where: Base-Base interactions energy: -63.970 where: short stacking energy: -40.859 Base-Backbone interact. energy: -0.293 local terms energy: -74.343354 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -479.152527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.152527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.152527 (E_RNA) where: Base-Base interactions energy: -341.347 where: short stacking energy: -133.544 Base-Backbone interact. energy: -0.197 local terms energy: -137.607894 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -38.051 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -454.300336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.300336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.300336 (E_RNA) where: Base-Base interactions energy: -322.515 where: short stacking energy: -126.138 Base-Backbone interact. energy: -0.001 local terms energy: -131.784924 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -459.302766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.302766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.302766 (E_RNA) where: Base-Base interactions energy: -324.101 where: short stacking energy: -124.988 Base-Backbone interact. energy: -0.141 local terms energy: -135.061125 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -39.908 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: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -454.509604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.509604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.509604 (E_RNA) where: Base-Base interactions energy: -316.512 where: short stacking energy: -120.318 Base-Backbone interact. energy: -0.005 local terms energy: -138.042144 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -446.087301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.087301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.087301 (E_RNA) where: Base-Base interactions energy: -321.928 where: short stacking energy: -127.630 Base-Backbone interact. energy: -0.057 local terms energy: -124.102522 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -38.659 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: 342 Temperature: 1.150000 Total energy: -421.422914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.422914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.422914 (E_RNA) where: Base-Base interactions energy: -295.331 where: short stacking energy: -111.904 Base-Backbone interact. energy: -1.080 local terms energy: -125.011821 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -432.450069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.450069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.450069 (E_RNA) where: Base-Base interactions energy: -302.483 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.028 local terms energy: -129.939096 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -414.033638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.033638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.033638 (E_RNA) where: Base-Base interactions energy: -293.671 where: short stacking energy: -112.668 Base-Backbone interact. energy: 0.841 local terms energy: -121.203031 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -33.645 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: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -381.221563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.221563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.221563 (E_RNA) where: Base-Base interactions energy: -271.005 where: short stacking energy: -93.615 Base-Backbone interact. energy: 0.353 local terms energy: -110.855904 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -117.567102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.567102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.567102 (E_RNA) where: Base-Base interactions energy: -36.944 where: short stacking energy: -36.944 Base-Backbone interact. energy: -0.393 local terms energy: -81.039901 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -472.433772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.433772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.433772 (E_RNA) where: Base-Base interactions energy: -331.837 where: short stacking energy: -129.714 Base-Backbone interact. energy: -0.026 local terms energy: -140.571355 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -469.345131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.345131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.345131 (E_RNA) where: Base-Base interactions energy: -330.409 where: short stacking energy: -129.640 Base-Backbone interact. energy: -0.085 local terms energy: -138.851021 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -37.884 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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -480.706398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.706398 (E_RNA) where: Base-Base interactions energy: -337.544 where: short stacking energy: -126.003 Base-Backbone interact. energy: -0.723 local terms energy: -142.439233 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -39.868 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -452.735894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.735894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.735894 (E_RNA) where: Base-Base interactions energy: -317.935 where: short stacking energy: -122.868 Base-Backbone interact. energy: -0.054 local terms energy: -134.747119 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -448.011287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.011287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.011287 (E_RNA) where: Base-Base interactions energy: -318.023 where: short stacking energy: -122.876 Base-Backbone interact. energy: -0.119 local terms energy: -132.339463 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -435.308327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.308327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.308327 (E_RNA) where: Base-Base interactions energy: -309.247 where: short stacking energy: -122.839 Base-Backbone interact. energy: -0.125 local terms energy: -125.936686 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -40.272 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: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -424.096851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.096851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.096851 (E_RNA) where: Base-Base interactions energy: -299.497 where: short stacking energy: -112.965 Base-Backbone interact. energy: -0.057 local terms energy: -125.593070 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -375.759438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.759438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.759438 (E_RNA) where: Base-Base interactions energy: -261.250 where: short stacking energy: -105.685 Base-Backbone interact. energy: -0.191 local terms energy: -114.318746 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -389.295141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.295141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.295141 (E_RNA) where: Base-Base interactions energy: -281.180 where: short stacking energy: -105.556 Base-Backbone interact. energy: -0.144 local terms energy: -107.970557 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -139.282231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.282231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.282231 (E_RNA) where: Base-Base interactions energy: -72.344 where: short stacking energy: -37.297 Base-Backbone interact. energy: -0.873 local terms energy: -66.239900 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -481.112266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.112266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.112266 (E_RNA) where: Base-Base interactions energy: -339.630 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.004 local terms energy: -141.478369 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -42.257 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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -469.708654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.708654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.708654 (E_RNA) where: Base-Base interactions energy: -334.374 where: short stacking energy: -132.277 Base-Backbone interact. energy: -0.014 local terms energy: -135.320568 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -41.290 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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -468.984545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.984545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.984545 (E_RNA) where: Base-Base interactions energy: -324.728 where: short stacking energy: -120.772 Base-Backbone interact. energy: -0.784 local terms energy: -143.840055 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -463.713736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.713736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.713736 (E_RNA) where: Base-Base interactions energy: -332.281 where: short stacking energy: -126.402 Base-Backbone interact. energy: -0.676 local terms energy: -132.098957 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -441.459248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.459248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.459248 (E_RNA) where: Base-Base interactions energy: -318.761 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.505 local terms energy: -122.193164 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -446.164660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.164660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.164660 (E_RNA) where: Base-Base interactions energy: -322.454 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.009 local terms energy: -123.701283 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -39.836 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: 344 Temperature: 1.200000 Total energy: -424.934154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.934154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.934154 (E_RNA) where: Base-Base interactions energy: -310.201 where: short stacking energy: -125.071 Base-Backbone interact. energy: -0.018 local terms energy: -114.960261 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -383.371967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.371967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.371967 (E_RNA) where: Base-Base interactions energy: -262.441 where: short stacking energy: -99.809 Base-Backbone interact. energy: -0.094 local terms energy: -120.837179 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -27.995 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: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -402.379579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.379579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.379579 (E_RNA) where: Base-Base interactions energy: -296.409 where: short stacking energy: -116.723 Base-Backbone interact. energy: -0.268 local terms energy: -105.702299 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -110.063205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.063205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.063205 (E_RNA) where: Base-Base interactions energy: -35.111 where: short stacking energy: -17.793 Base-Backbone interact. energy: -0.651 local terms energy: -75.061143 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: 5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -467.269341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.269341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.269341 (E_RNA) where: Base-Base interactions energy: -330.426 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.113 local terms energy: -136.729950 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -40.356 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -472.177214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.177214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.177214 (E_RNA) where: Base-Base interactions energy: -333.250 where: short stacking energy: -132.659 Base-Backbone interact. energy: -0.069 local terms energy: -138.857870 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -467.036342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.036342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.036342 (E_RNA) where: Base-Base interactions energy: -327.442 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.028 local terms energy: -141.080951 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -446.694409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.694409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.694409 (E_RNA) where: Base-Base interactions energy: -315.895 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.470 local terms energy: -130.685085 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -452.710400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.710400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.710400 (E_RNA) where: Base-Base interactions energy: -316.900 where: short stacking energy: -127.208 Base-Backbone interact. energy: -0.165 local terms energy: -135.645536 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -43.209 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: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -423.748469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.748469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.748469 (E_RNA) where: Base-Base interactions energy: -296.330 where: short stacking energy: -113.208 Base-Backbone interact. energy: -0.625 local terms energy: -126.793366 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -417.354038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.354038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.354038 (E_RNA) where: Base-Base interactions energy: -300.999 where: short stacking energy: -118.769 Base-Backbone interact. energy: -0.015 local terms energy: -116.340012 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -36.297 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: 345 Temperature: 1.250000 Total energy: -420.162152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.162152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.162152 (E_RNA) where: Base-Base interactions energy: -297.309 where: short stacking energy: -111.722 Base-Backbone interact. energy: -1.037 local terms energy: -121.830367 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -398.204627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.204627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.204627 (E_RNA) where: Base-Base interactions energy: -275.679 where: short stacking energy: -112.317 Base-Backbone interact. energy: -0.083 local terms energy: -122.442298 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -108.644391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.644391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.644391 (E_RNA) where: Base-Base interactions energy: -38.892 where: short stacking energy: -25.975 Base-Backbone interact. energy: -2.822 local terms energy: -66.929902 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: 6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -482.678203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.678203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.678203 (E_RNA) where: Base-Base interactions energy: -337.234 where: short stacking energy: -135.143 Base-Backbone interact. energy: -0.002 local terms energy: -145.441901 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -42.558 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: 346 Temperature: 0.950000 Total energy: -465.366722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.366722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.366722 (E_RNA) where: Base-Base interactions energy: -335.993 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.129 local terms energy: -129.244028 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -464.055872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.055872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.055872 (E_RNA) where: Base-Base interactions energy: -328.677 where: short stacking energy: -130.728 Base-Backbone interact. energy: -0.003 local terms energy: -136.087347 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -448.185733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.185733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.185733 (E_RNA) where: Base-Base interactions energy: -318.857 where: short stacking energy: -121.741 Base-Backbone interact. energy: -0.057 local terms energy: -129.271504 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -456.547896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.547896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.547896 (E_RNA) where: Base-Base interactions energy: -315.622 where: short stacking energy: -132.196 Base-Backbone interact. energy: 0.212 local terms energy: -141.138323 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -42.578 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: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -424.136550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.136550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.136550 (E_RNA) where: Base-Base interactions energy: -303.739 where: short stacking energy: -122.410 Base-Backbone interact. energy: -0.166 local terms energy: -120.232330 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -441.201347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.201347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.201347 (E_RNA) where: Base-Base interactions energy: -316.900 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.712 local terms energy: -123.589948 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -404.721241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.721241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.721241 (E_RNA) where: Base-Base interactions energy: -298.166 where: short stacking energy: -112.389 Base-Backbone interact. energy: -0.005 local terms energy: -106.549499 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -31.341 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -370.585481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.585481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.585481 (E_RNA) where: Base-Base interactions energy: -265.280 where: short stacking energy: -108.249 Base-Backbone interact. energy: -0.033 local terms energy: -105.437224 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -116.920114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.920114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.920114 (E_RNA) where: Base-Base interactions energy: -41.420 where: short stacking energy: -39.872 Base-Backbone interact. energy: -0.114 local terms energy: -75.966831 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -14.619 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: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -483.311814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.311814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.311814 (E_RNA) where: Base-Base interactions energy: -344.589 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.003 local terms energy: -138.720216 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -474.382090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.382090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.382090 (E_RNA) where: Base-Base interactions energy: -336.898 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.001 local terms energy: -139.072615 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -470.302643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.302643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.302643 (E_RNA) where: Base-Base interactions energy: -340.586 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.003 local terms energy: -129.818971 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -467.149950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.149950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.149950 (E_RNA) where: Base-Base interactions energy: -327.520 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.002 local terms energy: -139.628033 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -42.312 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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -449.818242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.818242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.818242 (E_RNA) where: Base-Base interactions energy: -317.241 where: short stacking energy: -126.680 Base-Backbone interact. energy: -0.142 local terms energy: -132.434929 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -436.287736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.287736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.287736 (E_RNA) where: Base-Base interactions energy: -310.517 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.013 local terms energy: -125.757384 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -426.667782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.667782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.667782 (E_RNA) where: Base-Base interactions energy: -301.270 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.057 local terms energy: -125.340158 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -386.441393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.441393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.441393 (E_RNA) where: Base-Base interactions energy: -264.452 where: short stacking energy: -101.583 Base-Backbone interact. energy: 0.146 local terms energy: -122.302183 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -411.334100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.334100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.334100 (E_RNA) where: Base-Base interactions energy: -301.937 where: short stacking energy: -112.630 Base-Backbone interact. energy: -0.030 local terms energy: -109.366913 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -10.865 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -34.764 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: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -105.483850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.483850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.483850 (E_RNA) where: Base-Base interactions energy: -30.586 where: short stacking energy: -12.000 Base-Backbone interact. energy: -0.591 local terms energy: -74.306742 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: 8.219 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: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -483.673555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.673555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.673555 (E_RNA) where: Base-Base interactions energy: -331.040 where: short stacking energy: -133.348 Base-Backbone interact. energy: 0.109 local terms energy: -152.742822 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -470.119813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.119813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.119813 (E_RNA) where: Base-Base interactions energy: -333.489 where: short stacking energy: -126.055 Base-Backbone interact. energy: -0.014 local terms energy: -136.617152 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -38.398 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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -469.051064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.051064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.051064 (E_RNA) where: Base-Base interactions energy: -334.535 where: short stacking energy: -132.066 Base-Backbone interact. energy: -0.007 local terms energy: -134.516670 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -453.155990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.155990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.155990 (E_RNA) where: Base-Base interactions energy: -310.824 where: short stacking energy: -121.797 Base-Backbone interact. energy: -0.005 local terms energy: -142.327057 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -442.220996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.220996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.220996 (E_RNA) where: Base-Base interactions energy: -321.146 where: short stacking energy: -132.779 Base-Backbone interact. energy: -0.006 local terms energy: -121.086908 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -445.801491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.801491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.801491 (E_RNA) where: Base-Base interactions energy: -318.751 where: short stacking energy: -126.088 Base-Backbone interact. energy: -0.002 local terms energy: -127.049181 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -40.063 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: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -395.759907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.759907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.759907 (E_RNA) where: Base-Base interactions energy: -266.860 where: short stacking energy: -100.241 Base-Backbone interact. energy: -0.011 local terms energy: -128.889117 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -30.666 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: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -402.143298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.143298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.143298 (E_RNA) where: Base-Base interactions energy: -285.239 where: short stacking energy: -107.459 Base-Backbone interact. energy: -0.004 local terms energy: -116.900419 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -35.380 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: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -404.688150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.688150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.688150 (E_RNA) where: Base-Base interactions energy: -286.950 where: short stacking energy: -104.254 Base-Backbone interact. energy: -0.006 local terms energy: -117.732635 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -120.456569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.456569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.456569 (E_RNA) where: Base-Base interactions energy: -43.918 where: short stacking energy: -35.990 Base-Backbone interact. energy: -0.360 local terms energy: -76.178868 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: 2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -477.869482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.869482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.869482 (E_RNA) where: Base-Base interactions energy: -334.866 where: short stacking energy: -135.325 Base-Backbone interact. energy: -0.018 local terms energy: -142.985791 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -43.728 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -477.574479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.574479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.574479 (E_RNA) where: Base-Base interactions energy: -337.753 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.128 local terms energy: -139.693615 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -473.377316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.377316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.377316 (E_RNA) where: Base-Base interactions energy: -336.300 where: short stacking energy: -136.458 Base-Backbone interact. energy: -0.003 local terms energy: -137.073716 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -452.095418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.095418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.095418 (E_RNA) where: Base-Base interactions energy: -326.242 where: short stacking energy: -131.139 Base-Backbone interact. energy: -0.229 local terms energy: -125.927282 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -465.140195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.140195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.140195 (E_RNA) where: Base-Base interactions energy: -333.843 where: short stacking energy: -137.679 Base-Backbone interact. energy: -0.149 local terms energy: -131.147517 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -440.481432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.481432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.481432 (E_RNA) where: Base-Base interactions energy: -319.985 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.010 local terms energy: -120.487031 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -395.223401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.223401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.223401 (E_RNA) where: Base-Base interactions energy: -275.220 where: short stacking energy: -107.929 Base-Backbone interact. energy: -0.002 local terms energy: -120.006463 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -375.696968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.696968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.696968 (E_RNA) where: Base-Base interactions energy: -261.038 where: short stacking energy: -104.023 Base-Backbone interact. energy: -0.033 local terms energy: -114.626390 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -415.480197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.480197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.480197 (E_RNA) where: Base-Base interactions energy: -310.669 where: short stacking energy: -119.813 Base-Backbone interact. energy: -0.052 local terms energy: -104.758453 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -117.662616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.662616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.662616 (E_RNA) where: Base-Base interactions energy: -33.688 where: short stacking energy: -25.345 Base-Backbone interact. energy: -0.118 local terms energy: -83.856428 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -1.673 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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -488.165340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.165340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.165340 (E_RNA) where: Base-Base interactions energy: -342.280 where: short stacking energy: -132.454 Base-Backbone interact. energy: -0.134 local terms energy: -145.751555 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -42.265 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: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -477.033785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.033785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.033785 (E_RNA) where: Base-Base interactions energy: -338.290 where: short stacking energy: -141.745 Base-Backbone interact. energy: -0.017 local terms energy: -138.726623 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -43.497 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: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -448.955632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.955632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.955632 (E_RNA) where: Base-Base interactions energy: -321.918 where: short stacking energy: -126.012 Base-Backbone interact. energy: 0.052 local terms energy: -128.017332 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -460.380076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.380076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.380076 (E_RNA) where: Base-Base interactions energy: -326.111 where: short stacking energy: -131.195 Base-Backbone interact. energy: -0.115 local terms energy: -134.154190 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -40.398 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -450.785198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.785198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.785198 (E_RNA) where: Base-Base interactions energy: -322.851 where: short stacking energy: -123.409 Base-Backbone interact. energy: -0.003 local terms energy: -128.181863 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -439.769856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.769856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.769856 (E_RNA) where: Base-Base interactions energy: -322.954 where: short stacking energy: -123.516 Base-Backbone interact. energy: -0.152 local terms energy: -116.729945 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -378.885838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.885838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.885838 (E_RNA) where: Base-Base interactions energy: -271.745 where: short stacking energy: -106.328 Base-Backbone interact. energy: -0.143 local terms energy: -109.637237 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -426.414700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.414700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.414700 (E_RNA) where: Base-Base interactions energy: -304.985 where: short stacking energy: -118.706 Base-Backbone interact. energy: -0.515 local terms energy: -120.914768 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -410.903912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.903912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.903912 (E_RNA) where: Base-Base interactions energy: -292.363 where: short stacking energy: -110.791 Base-Backbone interact. energy: -0.171 local terms energy: -118.369857 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -105.238808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.238808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.238808 (E_RNA) where: Base-Base interactions energy: -33.008 where: short stacking energy: -25.147 Base-Backbone interact. energy: -0.986 local terms energy: -71.857393 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: 1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -484.596502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.596502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.596502 (E_RNA) where: Base-Base interactions energy: -340.486 where: short stacking energy: -130.878 Base-Backbone interact. energy: -0.053 local terms energy: -144.057814 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -475.645120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.645120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.645120 (E_RNA) where: Base-Base interactions energy: -339.046 where: short stacking energy: -137.289 Base-Backbone interact. energy: -0.008 local terms energy: -136.591361 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -44.832 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -445.284794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.284794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.284794 (E_RNA) where: Base-Base interactions energy: -316.042 where: short stacking energy: -119.866 Base-Backbone interact. energy: -0.017 local terms energy: -129.647181 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -469.658848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.658848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.658848 (E_RNA) where: Base-Base interactions energy: -331.171 where: short stacking energy: -129.816 Base-Backbone interact. energy: 0.230 local terms energy: -141.395740 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -439.846468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.846468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.846468 (E_RNA) where: Base-Base interactions energy: -314.929 where: short stacking energy: -122.858 Base-Backbone interact. energy: -0.673 local terms energy: -124.244338 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -439.045768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.045768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.045768 (E_RNA) where: Base-Base interactions energy: -310.342 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.011 local terms energy: -128.692286 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -35.328 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: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -379.783220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.783220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.783220 (E_RNA) where: Base-Base interactions energy: -257.515 where: short stacking energy: -104.662 Base-Backbone interact. energy: -0.134 local terms energy: -122.135124 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -426.264275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.264275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.264275 (E_RNA) where: Base-Base interactions energy: -312.889 where: short stacking energy: -125.880 Base-Backbone interact. energy: -0.635 local terms energy: -112.739538 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -35.139 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: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -391.748979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.748979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.748979 (E_RNA) where: Base-Base interactions energy: -274.520 where: short stacking energy: -110.366 Base-Backbone interact. energy: -0.182 local terms energy: -118.298174 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -106.926190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.926190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.926190 (E_RNA) where: Base-Base interactions energy: -33.785 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.398 local terms energy: -73.163835 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: 2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -477.759314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.759314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.759314 (E_RNA) where: Base-Base interactions energy: -338.104 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.047 local terms energy: -143.000063 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -474.542895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.542895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.542895 (E_RNA) where: Base-Base interactions energy: -331.568 where: short stacking energy: -127.614 Base-Backbone interact. energy: -0.079 local terms energy: -142.895707 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -41.155 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: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -439.948132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.948132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.948132 (E_RNA) where: Base-Base interactions energy: -317.616 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.474 local terms energy: -121.857939 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -34.973 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: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -460.817952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.817952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.817952 (E_RNA) where: Base-Base interactions energy: -325.007 where: short stacking energy: -128.179 Base-Backbone interact. energy: -0.311 local terms energy: -135.693179 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -454.153880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.153880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.153880 (E_RNA) where: Base-Base interactions energy: -326.903 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.003 local terms energy: -129.923293 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -445.082548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.082548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.082548 (E_RNA) where: Base-Base interactions energy: -317.421 where: short stacking energy: -130.678 Base-Backbone interact. energy: -0.164 local terms energy: -127.497624 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -445.740434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.740434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.740434 (E_RNA) where: Base-Base interactions energy: -321.073 where: short stacking energy: -126.189 Base-Backbone interact. energy: -0.013 local terms energy: -124.654884 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -35.609 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: 352 Temperature: 1.250000 Total energy: -416.212379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.212379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.212379 (E_RNA) where: Base-Base interactions energy: -301.074 where: short stacking energy: -112.205 Base-Backbone interact. energy: -0.061 local terms energy: -115.409710 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -386.298898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.298898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.298898 (E_RNA) where: Base-Base interactions energy: -273.793 where: short stacking energy: -107.272 Base-Backbone interact. energy: 1.692 local terms energy: -114.197791 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -32.801 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: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -126.820580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.820580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.820580 (E_RNA) where: Base-Base interactions energy: -40.463 where: short stacking energy: -31.309 Base-Backbone interact. energy: -0.328 local terms energy: -86.029963 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -488.411008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.411008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.411008 (E_RNA) where: Base-Base interactions energy: -336.442 where: short stacking energy: -140.045 Base-Backbone interact. energy: -0.007 local terms energy: -151.962527 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -431.320405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.320405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.320405 (E_RNA) where: Base-Base interactions energy: -292.862 where: short stacking energy: -124.773 Base-Backbone interact. energy: -0.201 local terms energy: -138.921651 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -460.055496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.055496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.055496 (E_RNA) where: Base-Base interactions energy: -325.312 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.233 local terms energy: -134.509900 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -457.746822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.746822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.746822 (E_RNA) where: Base-Base interactions energy: -320.315 where: short stacking energy: -123.492 Base-Backbone interact. energy: -0.034 local terms energy: -137.653004 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -443.630969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.630969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.630969 (E_RNA) where: Base-Base interactions energy: -310.572 where: short stacking energy: -117.708 Base-Backbone interact. energy: -0.007 local terms energy: -133.503532 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -435.360063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.360063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.360063 (E_RNA) where: Base-Base interactions energy: -316.653 where: short stacking energy: -123.662 Base-Backbone interact. energy: 0.736 local terms energy: -119.443039 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -35.048 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -422.281838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.281838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.281838 (E_RNA) where: Base-Base interactions energy: -303.416 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.189 local terms energy: -118.677182 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -417.895230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.895230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.895230 (E_RNA) where: Base-Base interactions energy: -312.639 where: short stacking energy: -123.503 Base-Backbone interact. energy: -0.126 local terms energy: -105.131043 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -36.576 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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -438.980764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.980764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.980764 (E_RNA) where: Base-Base interactions energy: -313.493 where: short stacking energy: -120.261 Base-Backbone interact. energy: -0.764 local terms energy: -124.723120 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -118.649085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.649085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.649085 (E_RNA) where: Base-Base interactions energy: -43.804 where: short stacking energy: -37.853 Base-Backbone interact. energy: -0.757 local terms energy: -76.099281 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -18.702 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: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -486.275513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.275513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.275513 (E_RNA) where: Base-Base interactions energy: -346.081 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.006 local terms energy: -140.188949 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -438.972386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.972386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.972386 (E_RNA) where: Base-Base interactions energy: -310.984 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.244 local terms energy: -127.908962 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -462.833078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.833078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.833078 (E_RNA) where: Base-Base interactions energy: -326.282 where: short stacking energy: -123.362 Base-Backbone interact. energy: -0.091 local terms energy: -136.460245 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -37.530 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: 354 Temperature: 1.050000 Total energy: -458.738700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.738700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.738700 (E_RNA) where: Base-Base interactions energy: -320.475 where: short stacking energy: -129.424 Base-Backbone interact. energy: -0.018 local terms energy: -138.245806 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -39.674 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -441.947419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.947419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.947419 (E_RNA) where: Base-Base interactions energy: -314.751 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.210 local terms energy: -126.985961 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -36.564 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: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -449.671386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.671386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.671386 (E_RNA) where: Base-Base interactions energy: -327.154 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.004 local terms energy: -122.824024 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -423.836305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.836305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.836305 (E_RNA) where: Base-Base interactions energy: -310.227 where: short stacking energy: -120.577 Base-Backbone interact. energy: -0.015 local terms energy: -113.594473 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -425.460352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.460352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.460352 (E_RNA) where: Base-Base interactions energy: -306.207 where: short stacking energy: -121.070 Base-Backbone interact. energy: -0.002 local terms energy: -119.250530 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -418.788418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.788418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.788418 (E_RNA) where: Base-Base interactions energy: -302.715 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.187 local terms energy: -116.441118 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -112.439916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.439916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.439916 (E_RNA) where: Base-Base interactions energy: -43.004 where: short stacking energy: -25.223 Base-Backbone interact. energy: -0.118 local terms energy: -69.317827 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: 3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -492.300481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.300481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.300481 (E_RNA) where: Base-Base interactions energy: -354.018 where: short stacking energy: -135.869 Base-Backbone interact. energy: -0.005 local terms energy: -139.341028 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -479.110171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.110171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.110171 (E_RNA) where: Base-Base interactions energy: -338.104 where: short stacking energy: -140.149 Base-Backbone interact. energy: -0.003 local terms energy: -141.002719 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -42.847 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -436.034422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.034422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.034422 (E_RNA) where: Base-Base interactions energy: -296.097 where: short stacking energy: -124.504 Base-Backbone interact. energy: -0.055 local terms energy: -139.882357 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -456.856562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.856562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.856562 (E_RNA) where: Base-Base interactions energy: -329.061 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.097 local terms energy: -127.699069 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -460.050059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.050059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.050059 (E_RNA) where: Base-Base interactions energy: -327.964 where: short stacking energy: -130.766 Base-Backbone interact. energy: -0.164 local terms energy: -133.074692 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -444.414540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.414540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.414540 (E_RNA) where: Base-Base interactions energy: -309.580 where: short stacking energy: -119.208 Base-Backbone interact. energy: -0.002 local terms energy: -134.934707 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -409.615690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.615690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.615690 (E_RNA) where: Base-Base interactions energy: -296.952 where: short stacking energy: -113.384 Base-Backbone interact. energy: -0.092 local terms energy: -112.571986 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -31.374 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: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -435.445367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.445367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.445367 (E_RNA) where: Base-Base interactions energy: -309.253 where: short stacking energy: -120.185 Base-Backbone interact. energy: 0.287 local terms energy: -126.479948 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -42.284 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: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -428.475133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.475133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.475133 (E_RNA) where: Base-Base interactions energy: -314.153 where: short stacking energy: -118.379 Base-Backbone interact. energy: -0.001 local terms energy: -114.321889 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -36.919 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -107.927157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.927157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.927157 (E_RNA) where: Base-Base interactions energy: -32.033 where: short stacking energy: -24.065 Base-Backbone interact. energy: -0.261 local terms energy: -75.794288 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: 6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -479.955014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.955014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.955014 (E_RNA) where: Base-Base interactions energy: -344.027 where: short stacking energy: -134.367 Base-Backbone interact. energy: -0.070 local terms energy: -135.857537 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -38.208 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: 356 Temperature: 0.950000 Total energy: -472.569637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.569637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.569637 (E_RNA) where: Base-Base interactions energy: -337.037 where: short stacking energy: -128.839 Base-Backbone interact. energy: -0.221 local terms energy: -135.311687 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -39.538 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: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -458.739007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.739007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.739007 (E_RNA) where: Base-Base interactions energy: -323.954 where: short stacking energy: -133.073 Base-Backbone interact. energy: -0.004 local terms energy: -134.781427 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -406.372706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.372706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.372706 (E_RNA) where: Base-Base interactions energy: -284.726 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.189 local terms energy: -122.548245 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -451.441719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.441719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.441719 (E_RNA) where: Base-Base interactions energy: -328.565 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.086 local terms energy: -124.046996 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -442.328802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.328802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.328802 (E_RNA) where: Base-Base interactions energy: -318.613 where: short stacking energy: -124.793 Base-Backbone interact. energy: -0.082 local terms energy: -123.634161 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -426.656019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.656019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.656019 (E_RNA) where: Base-Base interactions energy: -301.482 where: short stacking energy: -117.700 Base-Backbone interact. energy: 0.108 local terms energy: -125.282080 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -37.894 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: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -420.806957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.806957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.806957 (E_RNA) where: Base-Base interactions energy: -301.552 where: short stacking energy: -111.333 Base-Backbone interact. energy: -0.105 local terms energy: -119.149772 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -365.238806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.238806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.238806 (E_RNA) where: Base-Base interactions energy: -256.579 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.042 local terms energy: -108.618738 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -19.889 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: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -108.590719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.590719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.590719 (E_RNA) where: Base-Base interactions energy: -27.633 where: short stacking energy: -27.892 Base-Backbone interact. energy: 1.335 local terms energy: -82.292206 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: 3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -480.880564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.880564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.880564 (E_RNA) where: Base-Base interactions energy: -335.767 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.036 local terms energy: -145.078037 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -481.014359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.014359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.014359 (E_RNA) where: Base-Base interactions energy: -341.080 where: short stacking energy: -141.886 Base-Backbone interact. energy: -0.019 local terms energy: -139.915629 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -44.070 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: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -470.286683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.286683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.286683 (E_RNA) where: Base-Base interactions energy: -343.282 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.002 local terms energy: -127.514131 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -457.665488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.665488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.665488 (E_RNA) where: Base-Base interactions energy: -323.857 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.024 local terms energy: -133.784351 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -413.375817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.375817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.375817 (E_RNA) where: Base-Base interactions energy: -290.856 where: short stacking energy: -124.044 Base-Backbone interact. energy: -0.055 local terms energy: -122.464290 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -441.573607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.573607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.573607 (E_RNA) where: Base-Base interactions energy: -307.837 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.171 local terms energy: -133.565841 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -41.415 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -423.045913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.045913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.045913 (E_RNA) where: Base-Base interactions energy: -312.650 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.077 local terms energy: -110.318913 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -31.852 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: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -422.808966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.808966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.808966 (E_RNA) where: Base-Base interactions energy: -299.784 where: short stacking energy: -122.613 Base-Backbone interact. energy: -0.014 local terms energy: -123.010396 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -39.737 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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -399.277729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.277729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.277729 (E_RNA) where: Base-Base interactions energy: -287.470 where: short stacking energy: -117.753 Base-Backbone interact. energy: -0.005 local terms energy: -111.802512 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -33.145 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: 357 Temperature: 1.350000 Total energy: -149.080679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.080679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.080679 (E_RNA) where: Base-Base interactions energy: -73.197 where: short stacking energy: -29.868 Base-Backbone interact. energy: -0.335 local terms energy: -76.354266 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -7.972 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: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -489.623647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.623647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.623647 (E_RNA) where: Base-Base interactions energy: -340.395 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.002 local terms energy: -149.391341 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -480.034442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.034442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.034442 (E_RNA) where: Base-Base interactions energy: -331.513 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.413 local terms energy: -148.696046 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -478.342318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.342318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.342318 (E_RNA) where: Base-Base interactions energy: -336.645 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.600 local terms energy: -141.097085 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -40.978 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -451.259566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.259566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.259566 (E_RNA) where: Base-Base interactions energy: -325.561 where: short stacking energy: -127.892 Base-Backbone interact. energy: -0.003 local terms energy: -125.695907 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -39.994 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: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -448.331126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.331126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.331126 (E_RNA) where: Base-Base interactions energy: -329.187 where: short stacking energy: -128.021 Base-Backbone interact. energy: -0.003 local terms energy: -119.141898 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -39.176 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -413.141242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.141242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.141242 (E_RNA) where: Base-Base interactions energy: -287.317 where: short stacking energy: -112.902 Base-Backbone interact. energy: -0.126 local terms energy: -125.698363 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -401.400830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.400830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.400830 (E_RNA) where: Base-Base interactions energy: -288.936 where: short stacking energy: -114.040 Base-Backbone interact. energy: -0.046 local terms energy: -114.966181 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -432.425981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.425981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.425981 (E_RNA) where: Base-Base interactions energy: -313.078 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.017 local terms energy: -119.331620 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -407.676932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.676932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.676932 (E_RNA) where: Base-Base interactions energy: -297.034 where: short stacking energy: -114.766 Base-Backbone interact. energy: -0.003 local terms energy: -110.639594 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -30.500 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: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -114.725147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.725147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.725147 (E_RNA) where: Base-Base interactions energy: -39.115 where: short stacking energy: -24.287 Base-Backbone interact. energy: -0.422 local terms energy: -75.188393 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -497.785994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.785994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.785994 (E_RNA) where: Base-Base interactions energy: -349.741 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.078 local terms energy: -147.967857 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -479.206077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.206077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.206077 (E_RNA) where: Base-Base interactions energy: -341.859 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.196 local terms energy: -137.151094 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -473.325100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.325100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.325100 (E_RNA) where: Base-Base interactions energy: -335.739 where: short stacking energy: -129.146 Base-Backbone interact. energy: -0.082 local terms energy: -138.040493 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -465.418216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.418216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.418216 (E_RNA) where: Base-Base interactions energy: -338.243 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.039 local terms energy: -127.656163 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -452.381982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.381982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.381982 (E_RNA) where: Base-Base interactions energy: -316.876 where: short stacking energy: -130.005 Base-Backbone interact. energy: -0.007 local terms energy: -135.499128 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -396.634751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.634751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.634751 (E_RNA) where: Base-Base interactions energy: -276.507 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.241 local terms energy: -119.886699 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -423.880335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.880335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.880335 (E_RNA) where: Base-Base interactions energy: -300.334 where: short stacking energy: -113.631 Base-Backbone interact. energy: -0.452 local terms energy: -123.318712 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -407.625097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.625097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.625097 (E_RNA) where: Base-Base interactions energy: -305.833 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.009 local terms energy: -101.783287 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -11.615 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -31.922 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: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -431.443205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.443205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.443205 (E_RNA) where: Base-Base interactions energy: -307.890 where: short stacking energy: -119.175 Base-Backbone interact. energy: -0.133 local terms energy: -123.420320 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -122.494627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.494627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.494627 (E_RNA) where: Base-Base interactions energy: -45.166 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.676 local terms energy: -76.652575 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -482.564453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.564453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.564453 (E_RNA) where: Base-Base interactions energy: -339.353 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.587 local terms energy: -142.624935 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -40.124 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: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -483.027890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.027890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.027890 (E_RNA) where: Base-Base interactions energy: -343.035 where: short stacking energy: -134.633 Base-Backbone interact. energy: -0.509 local terms energy: -139.483676 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -463.674246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.674246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.674246 (E_RNA) where: Base-Base interactions energy: -320.612 where: short stacking energy: -128.032 Base-Backbone interact. energy: -0.003 local terms energy: -144.287029 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -475.747564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.747564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.747564 (E_RNA) where: Base-Base interactions energy: -334.451 where: short stacking energy: -137.750 Base-Backbone interact. energy: -0.005 local terms energy: -141.428341 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -447.958697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.958697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.958697 (E_RNA) where: Base-Base interactions energy: -324.661 where: short stacking energy: -133.048 Base-Backbone interact. energy: -0.000 local terms energy: -123.297744 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -395.706589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.706589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.706589 (E_RNA) where: Base-Base interactions energy: -278.565 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.395 local terms energy: -116.747027 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -420.066156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.066156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.066156 (E_RNA) where: Base-Base interactions energy: -298.068 where: short stacking energy: -118.073 Base-Backbone interact. energy: -0.095 local terms energy: -121.903249 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -33.072 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: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -425.279136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.279136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.279136 (E_RNA) where: Base-Base interactions energy: -297.551 where: short stacking energy: -110.453 Base-Backbone interact. energy: -0.898 local terms energy: -127.378843 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -400.011432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.011432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.011432 (E_RNA) where: Base-Base interactions energy: -283.766 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.313 local terms energy: -116.355458 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -113.882650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.882650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.882650 (E_RNA) where: Base-Base interactions energy: -41.130 where: short stacking energy: -30.368 Base-Backbone interact. energy: -0.616 local terms energy: -72.136503 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -484.186093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.186093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.186093 (E_RNA) where: Base-Base interactions energy: -332.301 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.000 local terms energy: -151.964661 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -474.771549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.771549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.771549 (E_RNA) where: Base-Base interactions energy: -329.938 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.001 local terms energy: -144.832511 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -467.029422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.029422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.029422 (E_RNA) where: Base-Base interactions energy: -327.620 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.001 local terms energy: -139.408691 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -460.860420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.860420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.860420 (E_RNA) where: Base-Base interactions energy: -334.401 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.005 local terms energy: -126.454724 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -448.077451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.077451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.077451 (E_RNA) where: Base-Base interactions energy: -312.945 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.158 local terms energy: -135.105345 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -430.217839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.217839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.217839 (E_RNA) where: Base-Base interactions energy: -309.871 where: short stacking energy: -121.675 Base-Backbone interact. energy: -0.467 local terms energy: -119.880284 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -404.312552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.312552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.312552 (E_RNA) where: Base-Base interactions energy: -294.716 where: short stacking energy: -111.591 Base-Backbone interact. energy: -0.015 local terms energy: -109.581605 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -33.174 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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -444.102860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.102860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.102860 (E_RNA) where: Base-Base interactions energy: -307.017 where: short stacking energy: -117.375 Base-Backbone interact. energy: -0.004 local terms energy: -137.082236 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.718 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -413.911088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.911088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.911088 (E_RNA) where: Base-Base interactions energy: -293.563 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.143 local terms energy: -120.205047 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -34.550 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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -119.913227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.913227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.913227 (E_RNA) where: Base-Base interactions energy: -47.654 where: short stacking energy: -36.464 Base-Backbone interact. energy: -0.603 local terms energy: -71.656740 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: 2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -466.227823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.227823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.227823 (E_RNA) where: Base-Base interactions energy: -328.218 where: short stacking energy: -130.580 Base-Backbone interact. energy: -0.005 local terms energy: -138.004525 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -483.166725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.166725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.166725 (E_RNA) where: Base-Base interactions energy: -339.610 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.011 local terms energy: -143.681292 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -461.869056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.869056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.869056 (E_RNA) where: Base-Base interactions energy: -323.278 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.009 local terms energy: -138.582081 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -464.982338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.982338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.982338 (E_RNA) where: Base-Base interactions energy: -327.406 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.001 local terms energy: -137.872684 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -458.068320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.068320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.068320 (E_RNA) where: Base-Base interactions energy: -322.433 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.580 local terms energy: -135.891483 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -430.338305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.338305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.338305 (E_RNA) where: Base-Base interactions energy: -309.946 where: short stacking energy: -123.548 Base-Backbone interact. energy: -0.029 local terms energy: -120.618090 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -439.948824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.948824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.948824 (E_RNA) where: Base-Base interactions energy: -315.116 where: short stacking energy: -121.208 Base-Backbone interact. energy: -0.001 local terms energy: -124.831905 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -414.285487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.285487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.285487 (E_RNA) where: Base-Base interactions energy: -295.736 where: short stacking energy: -113.721 Base-Backbone interact. energy: 1.486 local terms energy: -120.035063 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -349.968161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.968161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.968161 (E_RNA) where: Base-Base interactions energy: -249.894 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.132 local terms energy: -99.942511 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -118.110504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.110504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.110504 (E_RNA) where: Base-Base interactions energy: -43.008 where: short stacking energy: -36.835 Base-Backbone interact. energy: 0.309 local terms energy: -75.412305 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: 4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -479.260622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.260622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.260622 (E_RNA) where: Base-Base interactions energy: -342.623 where: short stacking energy: -143.048 Base-Backbone interact. energy: -0.003 local terms energy: -136.634559 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -455.811437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.811437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.811437 (E_RNA) where: Base-Base interactions energy: -320.713 where: short stacking energy: -124.640 Base-Backbone interact. energy: -0.003 local terms energy: -135.095579 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -469.112455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.112455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.112455 (E_RNA) where: Base-Base interactions energy: -330.057 where: short stacking energy: -135.235 Base-Backbone interact. energy: -0.015 local terms energy: -139.040584 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -451.787682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.787682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.787682 (E_RNA) where: Base-Base interactions energy: -327.220 where: short stacking energy: -134.259 Base-Backbone interact. energy: -0.002 local terms energy: -124.565496 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -41.174 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -459.604060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.604060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.604060 (E_RNA) where: Base-Base interactions energy: -329.330 where: short stacking energy: -138.241 Base-Backbone interact. energy: -0.159 local terms energy: -131.771202 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -440.931519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.931519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.931519 (E_RNA) where: Base-Base interactions energy: -313.698 where: short stacking energy: -122.464 Base-Backbone interact. energy: -0.037 local terms energy: -127.195875 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -428.184701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.184701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.184701 (E_RNA) where: Base-Base interactions energy: -308.704 where: short stacking energy: -115.724 Base-Backbone interact. energy: -0.088 local terms energy: -119.650897 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -394.080099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.080099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.080099 (E_RNA) where: Base-Base interactions energy: -281.261 where: short stacking energy: -114.383 Base-Backbone interact. energy: -0.115 local terms energy: -112.704630 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -349.849970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.849970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.849970 (E_RNA) where: Base-Base interactions energy: -253.274 where: short stacking energy: -93.620 Base-Backbone interact. energy: -0.540 local terms energy: -96.104003 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -121.072996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.072996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.072996 (E_RNA) where: Base-Base interactions energy: -54.755 where: short stacking energy: -39.589 Base-Backbone interact. energy: 1.943 local terms energy: -69.961207 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -2.131 tors. eta vs tors. theta energy: 2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -478.355707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.355707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.355707 (E_RNA) where: Base-Base interactions energy: -334.612 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.254 local terms energy: -143.489725 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -43.677 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: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -483.066990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.066990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.066990 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -136.170 Base-Backbone interact. energy: -0.006 local terms energy: -146.262157 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -43.436 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -472.674614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.674614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.674614 (E_RNA) where: Base-Base interactions energy: -340.062 where: short stacking energy: -134.877 Base-Backbone interact. energy: -0.127 local terms energy: -132.485497 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -455.368661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.368661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.368661 (E_RNA) where: Base-Base interactions energy: -337.572 where: short stacking energy: -117.993 Base-Backbone interact. energy: -0.076 local terms energy: -117.720966 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -35.703 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: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -440.809205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.809205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.809205 (E_RNA) where: Base-Base interactions energy: -314.068 where: short stacking energy: -118.305 Base-Backbone interact. energy: -0.035 local terms energy: -127.472480 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -439.203810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.203810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.203810 (E_RNA) where: Base-Base interactions energy: -306.411 where: short stacking energy: -126.689 Base-Backbone interact. energy: -0.170 local terms energy: -132.986474 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -426.905432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.905432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.905432 (E_RNA) where: Base-Base interactions energy: -313.593 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.254 local terms energy: -113.058628 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -420.744711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.744711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.744711 (E_RNA) where: Base-Base interactions energy: -301.434 where: short stacking energy: -110.462 Base-Backbone interact. energy: -0.538 local terms energy: -118.772686 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -33.459 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -120.306357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.306357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.306357 (E_RNA) where: Base-Base interactions energy: -58.008 where: short stacking energy: -35.400 Base-Backbone interact. energy: -0.640 local terms energy: -61.659097 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -8.829 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -312.447259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.447259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.447259 (E_RNA) where: Base-Base interactions energy: -219.708 where: short stacking energy: -87.733 Base-Backbone interact. energy: 1.026 local terms energy: -95.060131 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -473.223439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.223439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.223439 (E_RNA) where: Base-Base interactions energy: -338.246 where: short stacking energy: -140.093 Base-Backbone interact. energy: -0.787 local terms energy: -134.190831 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -476.592401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.592401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.592401 (E_RNA) where: Base-Base interactions energy: -331.742 where: short stacking energy: -133.701 Base-Backbone interact. energy: -0.000 local terms energy: -144.849835 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -42.369 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -475.021287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.021287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.021287 (E_RNA) where: Base-Base interactions energy: -328.050 where: short stacking energy: -128.998 Base-Backbone interact. energy: -0.125 local terms energy: -146.846438 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -458.962478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.962478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.962478 (E_RNA) where: Base-Base interactions energy: -323.163 where: short stacking energy: -124.832 Base-Backbone interact. energy: -0.067 local terms energy: -136.419937 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -454.754124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.754124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.754124 (E_RNA) where: Base-Base interactions energy: -327.685 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.734 local terms energy: -126.427189 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -452.172486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.172486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.172486 (E_RNA) where: Base-Base interactions energy: -319.376 where: short stacking energy: -125.232 Base-Backbone interact. energy: -0.000 local terms energy: -132.796389 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -39.794 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -416.720082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.720082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.720082 (E_RNA) where: Base-Base interactions energy: -293.722 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.087 local terms energy: -122.911279 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -35.247 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -373.722221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.722221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.722221 (E_RNA) where: Base-Base interactions energy: -266.685 where: short stacking energy: -108.128 Base-Backbone interact. energy: -0.376 local terms energy: -110.029777 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -121.102977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.102977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.102977 (E_RNA) where: Base-Base interactions energy: -44.664 where: short stacking energy: -38.453 Base-Backbone interact. energy: -0.458 local terms energy: -76.008495 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: 0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -351.457402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.457402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.457402 (E_RNA) where: Base-Base interactions energy: -250.229 where: short stacking energy: -86.447 Base-Backbone interact. energy: -0.400 local terms energy: -100.828725 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -473.937918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.937918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.937918 (E_RNA) where: Base-Base interactions energy: -329.465 where: short stacking energy: -131.852 Base-Backbone interact. energy: -0.004 local terms energy: -144.468959 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -470.690091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.690091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.690091 (E_RNA) where: Base-Base interactions energy: -328.946 where: short stacking energy: -131.023 Base-Backbone interact. energy: -0.002 local terms energy: -141.741933 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.741 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -462.108402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.108402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.108402 (E_RNA) where: Base-Base interactions energy: -321.490 where: short stacking energy: -128.749 Base-Backbone interact. energy: -0.002 local terms energy: -140.615770 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -455.596964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.596964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.596964 (E_RNA) where: Base-Base interactions energy: -328.161 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.089 local terms energy: -127.347537 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -38.398 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: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -462.814961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.814961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.814961 (E_RNA) where: Base-Base interactions energy: -328.924 where: short stacking energy: -136.438 Base-Backbone interact. energy: -0.001 local terms energy: -135.004325 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -432.021698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.021698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.021698 (E_RNA) where: Base-Base interactions energy: -320.282 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.059 local terms energy: -112.264811 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -425.178540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.178540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.178540 (E_RNA) where: Base-Base interactions energy: -317.245 where: short stacking energy: -124.724 Base-Backbone interact. energy: -0.298 local terms energy: -107.636097 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -304.495451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.495451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.495451 (E_RNA) where: Base-Base interactions energy: -206.245 where: short stacking energy: -84.478 Base-Backbone interact. energy: 0.069 local terms energy: -98.861150 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -367.972192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.972192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.972192 (E_RNA) where: Base-Base interactions energy: -260.644 where: short stacking energy: -103.206 Base-Backbone interact. energy: -0.008 local terms energy: -107.320365 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -107.300507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.300507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.300507 (E_RNA) where: Base-Base interactions energy: -45.953 where: short stacking energy: -31.344 Base-Backbone interact. energy: -0.514 local terms energy: -60.833443 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: 7.658 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: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -482.297694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.297694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.297694 (E_RNA) where: Base-Base interactions energy: -342.076 where: short stacking energy: -142.416 Base-Backbone interact. energy: -0.031 local terms energy: -140.191273 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -41.145 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -476.137366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.137366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.137366 (E_RNA) where: Base-Base interactions energy: -336.876 where: short stacking energy: -141.645 Base-Backbone interact. energy: -0.582 local terms energy: -138.679777 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -472.837487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.837487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.837487 (E_RNA) where: Base-Base interactions energy: -330.202 where: short stacking energy: -129.326 Base-Backbone interact. energy: -0.009 local terms energy: -142.626774 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -456.153529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.153529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.153529 (E_RNA) where: Base-Base interactions energy: -319.963 where: short stacking energy: -130.250 Base-Backbone interact. energy: -0.000 local terms energy: -136.595773 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -439.467813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.467813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.467813 (E_RNA) where: Base-Base interactions energy: -319.360 where: short stacking energy: -131.003 Base-Backbone interact. energy: -0.013 local terms energy: -121.845188 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -444.043435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.043435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.043435 (E_RNA) where: Base-Base interactions energy: -319.423 where: short stacking energy: -118.140 Base-Backbone interact. energy: -0.031 local terms energy: -125.125794 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -408.633981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.633981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.633981 (E_RNA) where: Base-Base interactions energy: -296.259 where: short stacking energy: -109.297 Base-Backbone interact. energy: -0.057 local terms energy: -112.567084 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -373.679475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.679475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.679475 (E_RNA) where: Base-Base interactions energy: -254.894 where: short stacking energy: -102.074 Base-Backbone interact. energy: -0.130 local terms energy: -118.655414 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -341.623221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.623221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.623221 (E_RNA) where: Base-Base interactions energy: -240.205 where: short stacking energy: -95.262 Base-Backbone interact. energy: -0.702 local terms energy: -100.868577 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -115.594319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.594319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.594319 (E_RNA) where: Base-Base interactions energy: -41.980 where: short stacking energy: -36.418 Base-Backbone interact. energy: -0.282 local terms energy: -73.331976 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -486.052041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.052041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.052041 (E_RNA) where: Base-Base interactions energy: -349.060 where: short stacking energy: -132.648 Base-Backbone interact. energy: -0.091 local terms energy: -136.900481 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -480.474958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.474958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.474958 (E_RNA) where: Base-Base interactions energy: -335.159 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.003 local terms energy: -145.313008 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -41.525 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: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -464.977879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.977879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.977879 (E_RNA) where: Base-Base interactions energy: -331.831 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.100 local terms energy: -133.566563 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -452.146804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.146804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.146804 (E_RNA) where: Base-Base interactions energy: -320.024 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.792 local terms energy: -131.330628 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -448.620312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.620312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.620312 (E_RNA) where: Base-Base interactions energy: -320.059 where: short stacking energy: -123.939 Base-Backbone interact. energy: -0.134 local terms energy: -128.427709 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -440.678242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.678242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.678242 (E_RNA) where: Base-Base interactions energy: -315.009 where: short stacking energy: -126.986 Base-Backbone interact. energy: -0.011 local terms energy: -127.069927 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -407.688247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.688247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.688247 (E_RNA) where: Base-Base interactions energy: -292.077 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.078 local terms energy: -115.533231 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -411.918032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.918032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.918032 (E_RNA) where: Base-Base interactions energy: -303.029 where: short stacking energy: -117.335 Base-Backbone interact. energy: -0.009 local terms energy: -108.880505 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -32.202 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -365.399872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.399872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.399872 (E_RNA) where: Base-Base interactions energy: -253.542 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.108 local terms energy: -111.749601 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -113.898171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.898171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.898171 (E_RNA) where: Base-Base interactions energy: -37.794 where: short stacking energy: -26.922 Base-Backbone interact. energy: 2.378 local terms energy: -78.482212 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -7.418 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -1.765 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: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -493.571192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.571192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.571192 (E_RNA) where: Base-Base interactions energy: -343.778 where: short stacking energy: -126.818 Base-Backbone interact. energy: -0.103 local terms energy: -150.370004 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -478.831568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.831568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.831568 (E_RNA) where: Base-Base interactions energy: -342.642 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.100 local terms energy: -136.090160 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -475.157673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.157673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.157673 (E_RNA) where: Base-Base interactions energy: -333.005 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.001 local terms energy: -142.151312 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -45.467 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: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -460.839974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.839974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.839974 (E_RNA) where: Base-Base interactions energy: -332.801 where: short stacking energy: -129.123 Base-Backbone interact. energy: -0.244 local terms energy: -127.794156 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -447.060450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.060450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.060450 (E_RNA) where: Base-Base interactions energy: -315.565 where: short stacking energy: -118.222 Base-Backbone interact. energy: -0.613 local terms energy: -131.235277 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -437.614942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.614942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.614942 (E_RNA) where: Base-Base interactions energy: -312.192 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.011 local terms energy: -126.219545 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -409.540749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.540749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.540749 (E_RNA) where: Base-Base interactions energy: -296.523 where: short stacking energy: -111.885 Base-Backbone interact. energy: -0.187 local terms energy: -112.831178 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -389.279654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.279654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.279654 (E_RNA) where: Base-Base interactions energy: -274.999 where: short stacking energy: -104.297 Base-Backbone interact. energy: -0.016 local terms energy: -114.264787 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -350.062279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.062279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.062279 (E_RNA) where: Base-Base interactions energy: -245.611 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.344 local terms energy: -104.176599 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -110.895452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.895452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.895452 (E_RNA) where: Base-Base interactions energy: -32.391 where: short stacking energy: -25.088 Base-Backbone interact. energy: 0.338 local terms energy: -79.603901 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: 3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -480.250120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.250120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.250120 (E_RNA) where: Base-Base interactions energy: -343.344 where: short stacking energy: -130.287 Base-Backbone interact. energy: -0.282 local terms energy: -136.808580 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -468.104944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.104944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.104944 (E_RNA) where: Base-Base interactions energy: -327.564 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.030 local terms energy: -140.510724 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -37.899 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -465.953705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.953705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.953705 (E_RNA) where: Base-Base interactions energy: -337.645 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.144 local terms energy: -128.165133 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -460.123515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.123515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.123515 (E_RNA) where: Base-Base interactions energy: -325.760 where: short stacking energy: -128.818 Base-Backbone interact. energy: -0.052 local terms energy: -134.311490 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -40.705 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -449.106678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.106678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.106678 (E_RNA) where: Base-Base interactions energy: -315.067 where: short stacking energy: -122.154 Base-Backbone interact. energy: -0.002 local terms energy: -134.450040 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -446.617576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.617576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.617576 (E_RNA) where: Base-Base interactions energy: -310.552 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.830 local terms energy: -135.241414 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -422.018208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.018208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.018208 (E_RNA) where: Base-Base interactions energy: -310.675 where: short stacking energy: -115.350 Base-Backbone interact. energy: -0.011 local terms energy: -111.332534 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -32.557 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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -405.991575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.991575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.991575 (E_RNA) where: Base-Base interactions energy: -298.200 where: short stacking energy: -116.121 Base-Backbone interact. energy: -0.276 local terms energy: -110.124880 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -329.824992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.824992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.824992 (E_RNA) where: Base-Base interactions energy: -224.184 where: short stacking energy: -89.266 Base-Backbone interact. energy: 0.502 local terms energy: -107.139505 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -106.011668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.011668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.011668 (E_RNA) where: Base-Base interactions energy: -32.452 where: short stacking energy: -30.651 Base-Backbone interact. energy: 0.596 local terms energy: -74.155283 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -482.782565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.782565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.782565 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -127.230 Base-Backbone interact. energy: -0.065 local terms energy: -141.448718 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -473.380789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.380789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.380789 (E_RNA) where: Base-Base interactions energy: -331.902 where: short stacking energy: -131.155 Base-Backbone interact. energy: -0.494 local terms energy: -140.985045 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -39.691 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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -469.052550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.052550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.052550 (E_RNA) where: Base-Base interactions energy: -336.994 where: short stacking energy: -123.681 Base-Backbone interact. energy: -0.169 local terms energy: -132.201986 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -470.370828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.370828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.370828 (E_RNA) where: Base-Base interactions energy: -337.645 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.002 local terms energy: -132.724042 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -45.558 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: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -450.654705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.654705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.654705 (E_RNA) where: Base-Base interactions energy: -319.878 where: short stacking energy: -126.992 Base-Backbone interact. energy: -0.280 local terms energy: -130.496690 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -445.530818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.530818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.530818 (E_RNA) where: Base-Base interactions energy: -326.646 where: short stacking energy: -131.555 Base-Backbone interact. energy: -0.090 local terms energy: -118.795569 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -443.097931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.097931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.097931 (E_RNA) where: Base-Base interactions energy: -314.595 where: short stacking energy: -120.710 Base-Backbone interact. energy: -0.334 local terms energy: -128.271161 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -367.965022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.965022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.965022 (E_RNA) where: Base-Base interactions energy: -247.783 where: short stacking energy: -103.348 Base-Backbone interact. energy: 0.267 local terms energy: -120.448997 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -29.829 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -392.217509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.217509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.217509 (E_RNA) where: Base-Base interactions energy: -287.263 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.006 local terms energy: -104.948330 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -115.012108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.012108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.012108 (E_RNA) where: Base-Base interactions energy: -48.087 where: short stacking energy: -38.687 Base-Backbone interact. energy: -0.110 local terms energy: -66.815170 where: bonds (distance) C4'-P energy: -7.697 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -4.546 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -487.542455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.542455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.542455 (E_RNA) where: Base-Base interactions energy: -341.748 where: short stacking energy: -123.967 Base-Backbone interact. energy: -0.117 local terms energy: -145.677636 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -464.821618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.821618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.821618 (E_RNA) where: Base-Base interactions energy: -329.724 where: short stacking energy: -134.378 Base-Backbone interact. energy: -0.330 local terms energy: -135.203327 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -472.238253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.238253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.238253 (E_RNA) where: Base-Base interactions energy: -336.622 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.003 local terms energy: -136.064644 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -464.829342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.829342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.829342 (E_RNA) where: Base-Base interactions energy: -336.114 where: short stacking energy: -125.283 Base-Backbone interact. energy: -0.147 local terms energy: -129.222841 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -453.909844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.909844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.909844 (E_RNA) where: Base-Base interactions energy: -320.050 where: short stacking energy: -125.103 Base-Backbone interact. energy: -0.020 local terms energy: -136.252217 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -447.198203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.198203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.198203 (E_RNA) where: Base-Base interactions energy: -318.461 where: short stacking energy: -123.758 Base-Backbone interact. energy: -0.059 local terms energy: -128.678686 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -429.380165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.380165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.380165 (E_RNA) where: Base-Base interactions energy: -310.682 where: short stacking energy: -125.739 Base-Backbone interact. energy: 1.082 local terms energy: -120.167253 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -360.339185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.339185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.339185 (E_RNA) where: Base-Base interactions energy: -243.584 where: short stacking energy: -92.981 Base-Backbone interact. energy: 1.400 local terms energy: -119.064555 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -431.906640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.906640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.906640 (E_RNA) where: Base-Base interactions energy: -308.285 where: short stacking energy: -127.300 Base-Backbone interact. energy: 0.018 local terms energy: -124.126662 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -116.696828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.696828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.696828 (E_RNA) where: Base-Base interactions energy: -38.102 where: short stacking energy: -38.102 Base-Backbone interact. energy: -0.116 local terms energy: -78.478930 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -478.093443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.093443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.093443 (E_RNA) where: Base-Base interactions energy: -345.237 where: short stacking energy: -127.285 Base-Backbone interact. energy: -0.118 local terms energy: -132.815784 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -471.387347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.387347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.387347 (E_RNA) where: Base-Base interactions energy: -327.619 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.005 local terms energy: -143.763170 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -467.693877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.693877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.693877 (E_RNA) where: Base-Base interactions energy: -341.979 where: short stacking energy: -133.457 Base-Backbone interact. energy: -0.270 local terms energy: -125.627134 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -452.333163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.333163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.333163 (E_RNA) where: Base-Base interactions energy: -328.599 where: short stacking energy: -134.977 Base-Backbone interact. energy: 0.016 local terms energy: -123.750245 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -39.581 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: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -439.869373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.869373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.869373 (E_RNA) where: Base-Base interactions energy: -319.888 where: short stacking energy: -118.930 Base-Backbone interact. energy: -0.136 local terms energy: -120.450886 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -439.320719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.320719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.320719 (E_RNA) where: Base-Base interactions energy: -309.769 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.254 local terms energy: -130.140801 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -441.183392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.183392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.183392 (E_RNA) where: Base-Base interactions energy: -313.931 where: short stacking energy: -126.473 Base-Backbone interact. energy: -0.237 local terms energy: -127.015596 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -416.283892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.283892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.283892 (E_RNA) where: Base-Base interactions energy: -307.855 where: short stacking energy: -117.974 Base-Backbone interact. energy: -0.002 local terms energy: -109.443111 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -362.159889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.159889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.159889 (E_RNA) where: Base-Base interactions energy: -255.783 where: short stacking energy: -99.040 Base-Backbone interact. energy: 0.008 local terms energy: -107.645805 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -122.081913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.081913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.081913 (E_RNA) where: Base-Base interactions energy: -40.446 where: short stacking energy: -28.985 Base-Backbone interact. energy: -0.419 local terms energy: -81.929082 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -18.888 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: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -475.015864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.015864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.015864 (E_RNA) where: Base-Base interactions energy: -334.558 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.001 local terms energy: -142.333098 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -479.557001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.557001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.557001 (E_RNA) where: Base-Base interactions energy: -339.235 where: short stacking energy: -128.092 Base-Backbone interact. energy: -0.169 local terms energy: -140.596679 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -466.225699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.225699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.225699 (E_RNA) where: Base-Base interactions energy: -331.796 where: short stacking energy: -132.101 Base-Backbone interact. energy: -0.017 local terms energy: -135.947162 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -461.294871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.294871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.294871 (E_RNA) where: Base-Base interactions energy: -322.596 where: short stacking energy: -126.793 Base-Backbone interact. energy: -0.141 local terms energy: -138.557212 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -40.877 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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -458.208838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.208838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208838 (E_RNA) where: Base-Base interactions energy: -332.493 where: short stacking energy: -126.713 Base-Backbone interact. energy: 1.314 local terms energy: -127.761404 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -444.502323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.502323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.502323 (E_RNA) where: Base-Base interactions energy: -316.657 where: short stacking energy: -127.243 Base-Backbone interact. energy: -0.031 local terms energy: -128.036008 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -439.504303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.504303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.504303 (E_RNA) where: Base-Base interactions energy: -313.532 where: short stacking energy: -121.052 Base-Backbone interact. energy: -0.005 local terms energy: -125.967291 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -416.120062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.120062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.120062 (E_RNA) where: Base-Base interactions energy: -304.916 where: short stacking energy: -119.421 Base-Backbone interact. energy: -0.029 local terms energy: -112.051693 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -363.228745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.228745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.228745 (E_RNA) where: Base-Base interactions energy: -252.471 where: short stacking energy: -102.811 Base-Backbone interact. energy: -0.616 local terms energy: -110.142012 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -108.522800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.522800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.522800 (E_RNA) where: Base-Base interactions energy: -27.626 where: short stacking energy: -26.379 Base-Backbone interact. energy: -0.217 local terms energy: -81.381454 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -14.006 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: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -479.238900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.238900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.238900 (E_RNA) where: Base-Base interactions energy: -340.222 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.218 local terms energy: -138.799152 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -475.070469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.070469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.070469 (E_RNA) where: Base-Base interactions energy: -335.009 where: short stacking energy: -128.390 Base-Backbone interact. energy: -0.005 local terms energy: -141.227079 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -458.557379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.557379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.557379 (E_RNA) where: Base-Base interactions energy: -322.297 where: short stacking energy: -135.753 Base-Backbone interact. energy: -0.080 local terms energy: -136.179703 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -461.375006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.375006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.375006 (E_RNA) where: Base-Base interactions energy: -322.986 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.374 local terms energy: -139.380974 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -442.953614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.953614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.953614 (E_RNA) where: Base-Base interactions energy: -320.888 where: short stacking energy: -128.042 Base-Backbone interact. energy: -0.115 local terms energy: -121.967217 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -427.450424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.450424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.450424 (E_RNA) where: Base-Base interactions energy: -313.715 where: short stacking energy: -122.259 Base-Backbone interact. energy: -0.228 local terms energy: -115.905910 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -437.007052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.007052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.007052 (E_RNA) where: Base-Base interactions energy: -322.954 where: short stacking energy: -125.218 Base-Backbone interact. energy: -0.023 local terms energy: -115.010338 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -419.829025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.829025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.829025 (E_RNA) where: Base-Base interactions energy: -303.590 where: short stacking energy: -114.710 Base-Backbone interact. energy: -0.009 local terms energy: -116.463139 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -321.448517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.448517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.448517 (E_RNA) where: Base-Base interactions energy: -216.636 where: short stacking energy: -90.125 Base-Backbone interact. energy: -0.130 local terms energy: -104.682693 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -105.170859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.170859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.170859 (E_RNA) where: Base-Base interactions energy: -36.340 where: short stacking energy: -33.087 Base-Backbone interact. energy: -1.492 local terms energy: -67.379306 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -9.828 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: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -477.018921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.018921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.018921 (E_RNA) where: Base-Base interactions energy: -336.245 where: short stacking energy: -128.795 Base-Backbone interact. energy: -0.001 local terms energy: -140.773099 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -41.978 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: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -478.317717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.317717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.317717 (E_RNA) where: Base-Base interactions energy: -333.987 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.002 local terms energy: -144.329377 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -471.488138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.488138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.488138 (E_RNA) where: Base-Base interactions energy: -340.683 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.100 local terms energy: -135.982235 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -452.672889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.672889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.672889 (E_RNA) where: Base-Base interactions energy: -317.835 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.018 local terms energy: -134.819924 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -445.461600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.461600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.461600 (E_RNA) where: Base-Base interactions energy: -313.883 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.216 local terms energy: -132.029868 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -446.343428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.343428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.343428 (E_RNA) where: Base-Base interactions energy: -320.117 where: short stacking energy: -132.224 Base-Backbone interact. energy: -0.314 local terms energy: -125.913121 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -423.354366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.354366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.354366 (E_RNA) where: Base-Base interactions energy: -307.487 where: short stacking energy: -114.839 Base-Backbone interact. energy: -2.600 local terms energy: -113.266861 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -37.221 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: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -428.482392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.482392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.482392 (E_RNA) where: Base-Base interactions energy: -306.409 where: short stacking energy: -123.752 Base-Backbone interact. energy: -0.283 local terms energy: -122.052126 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -345.297515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.297515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.297515 (E_RNA) where: Base-Base interactions energy: -235.388 where: short stacking energy: -93.407 Base-Backbone interact. energy: -0.002 local terms energy: -109.907884 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -28.707 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -108.935786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.935786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.935786 (E_RNA) where: Base-Base interactions energy: -36.008 where: short stacking energy: -33.283 Base-Backbone interact. energy: -0.883 local terms energy: -72.105134 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: 2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -479.597458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.597458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.597458 (E_RNA) where: Base-Base interactions energy: -339.305 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.001 local terms energy: -140.440144 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -482.888838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.888838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.888838 (E_RNA) where: Base-Base interactions energy: -344.693 where: short stacking energy: -133.808 Base-Backbone interact. energy: -0.758 local terms energy: -138.917100 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -467.176804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.176804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.176804 (E_RNA) where: Base-Base interactions energy: -324.271 where: short stacking energy: -126.702 Base-Backbone interact. energy: -0.000 local terms energy: -142.905877 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -442.555897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.555897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.555897 (E_RNA) where: Base-Base interactions energy: -318.121 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.006 local terms energy: -124.428609 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -440.487000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.487000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.487000 (E_RNA) where: Base-Base interactions energy: -306.366 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.229 local terms energy: -136.379727 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -446.176406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.176406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.176406 (E_RNA) where: Base-Base interactions energy: -325.084 where: short stacking energy: -121.513 Base-Backbone interact. energy: -0.279 local terms energy: -125.344108 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -422.355810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.355810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.355810 (E_RNA) where: Base-Base interactions energy: -301.182 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.014 local terms energy: -121.159760 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -36.607 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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -422.568319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.568319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.568319 (E_RNA) where: Base-Base interactions energy: -299.779 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.033 local terms energy: -122.756796 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -35.675 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: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -389.902500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.902500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.902500 (E_RNA) where: Base-Base interactions energy: -276.149 where: short stacking energy: -108.480 Base-Backbone interact. energy: -0.024 local terms energy: -113.806231 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -133.830319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.830319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.830319 (E_RNA) where: Base-Base interactions energy: -61.232 where: short stacking energy: -29.720 Base-Backbone interact. energy: -0.534 local terms energy: -72.064485 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -477.999731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.999731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.999731 (E_RNA) where: Base-Base interactions energy: -343.180 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.011 local terms energy: -134.808707 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -479.870040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.870040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.870040 (E_RNA) where: Base-Base interactions energy: -340.232 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.033 local terms energy: -139.604579 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -469.100557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.100557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.100557 (E_RNA) where: Base-Base interactions energy: -342.960 where: short stacking energy: -129.306 Base-Backbone interact. energy: -0.531 local terms energy: -126.850460 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -461.524690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.524690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.524690 (E_RNA) where: Base-Base interactions energy: -323.729 where: short stacking energy: -131.326 Base-Backbone interact. energy: -0.066 local terms energy: -137.729281 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -39.269 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -448.369771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.369771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.369771 (E_RNA) where: Base-Base interactions energy: -321.077 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.066 local terms energy: -127.225952 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -39.799 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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -441.553808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.553808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.553808 (E_RNA) where: Base-Base interactions energy: -333.391 where: short stacking energy: -129.056 Base-Backbone interact. energy: 1.136 local terms energy: -114.502778 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -430.538839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.538839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.538839 (E_RNA) where: Base-Base interactions energy: -311.717 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.018 local terms energy: -118.803456 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -35.176 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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -434.186547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.186547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.186547 (E_RNA) where: Base-Base interactions energy: -319.525 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.002 local terms energy: -115.750656 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -418.967778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.967778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.967778 (E_RNA) where: Base-Base interactions energy: -304.591 where: short stacking energy: -122.030 Base-Backbone interact. energy: -0.330 local terms energy: -114.046515 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -34.031 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: 378 Temperature: 1.350000 Total energy: -109.673977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.673977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.673977 (E_RNA) where: Base-Base interactions energy: -37.041 where: short stacking energy: -30.736 Base-Backbone interact. energy: -0.674 local terms energy: -71.959332 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: 3.441 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: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -475.332183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.332183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.332183 (E_RNA) where: Base-Base interactions energy: -329.724 where: short stacking energy: -136.508 Base-Backbone interact. energy: -0.016 local terms energy: -145.592941 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -466.109449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.109449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.109449 (E_RNA) where: Base-Base interactions energy: -327.868 where: short stacking energy: -128.886 Base-Backbone interact. energy: -0.001 local terms energy: -138.239645 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -41.155 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: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -475.356643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.356643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.356643 (E_RNA) where: Base-Base interactions energy: -339.797 where: short stacking energy: -131.525 Base-Backbone interact. energy: -0.313 local terms energy: -135.246483 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -464.486090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.486090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.486090 (E_RNA) where: Base-Base interactions energy: -334.708 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.109 local terms energy: -130.157671 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -445.948586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.948586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.948586 (E_RNA) where: Base-Base interactions energy: -314.706 where: short stacking energy: -127.646 Base-Backbone interact. energy: -0.001 local terms energy: -131.241451 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -38.924 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: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -425.565056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.565056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.565056 (E_RNA) where: Base-Base interactions energy: -304.891 where: short stacking energy: -119.986 Base-Backbone interact. energy: -0.033 local terms energy: -120.641027 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -439.045352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.045352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.045352 (E_RNA) where: Base-Base interactions energy: -308.687 where: short stacking energy: -121.567 Base-Backbone interact. energy: -0.001 local terms energy: -131.972283 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -433.242508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.242508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.242508 (E_RNA) where: Base-Base interactions energy: -310.053 where: short stacking energy: -121.636 Base-Backbone interact. energy: -0.007 local terms energy: -123.779712 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -426.675805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.675805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.675805 (E_RNA) where: Base-Base interactions energy: -308.032 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.092 local terms energy: -118.551105 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -111.301664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.301664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.301664 (E_RNA) where: Base-Base interactions energy: -44.680 where: short stacking energy: -31.005 Base-Backbone interact. energy: -0.609 local terms energy: -66.012990 where: bonds (distance) C4'-P energy: -7.902 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -1.598 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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -486.537960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.537960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.537960 (E_RNA) where: Base-Base interactions energy: -347.575 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.018 local terms energy: -139.573236 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -470.843899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.843899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.843899 (E_RNA) where: Base-Base interactions energy: -325.852 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.001 local terms energy: -144.991320 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -470.163527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.163527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.163527 (E_RNA) where: Base-Base interactions energy: -333.967 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.173 local terms energy: -136.022997 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -39.703 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -466.778987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.778987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.778987 (E_RNA) where: Base-Base interactions energy: -332.962 where: short stacking energy: -126.234 Base-Backbone interact. energy: -0.563 local terms energy: -133.254625 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -466.274053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.274053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.274053 (E_RNA) where: Base-Base interactions energy: -333.642 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.627 local terms energy: -132.004356 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -37.811 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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -429.905946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.905946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.905946 (E_RNA) where: Base-Base interactions energy: -299.366 where: short stacking energy: -117.453 Base-Backbone interact. energy: -0.002 local terms energy: -130.594443 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -443.923095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.923095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.923095 (E_RNA) where: Base-Base interactions energy: -309.883 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.001 local terms energy: -135.624056 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -429.817541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.817541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.817541 (E_RNA) where: Base-Base interactions energy: -312.283 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.001 local terms energy: -117.619495 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -424.467833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.467833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.467833 (E_RNA) where: Base-Base interactions energy: -312.868 where: short stacking energy: -122.402 Base-Backbone interact. energy: -0.015 local terms energy: -112.373124 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -120.047655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.047655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.047655 (E_RNA) where: Base-Base interactions energy: -40.973 where: short stacking energy: -23.596 Base-Backbone interact. energy: -0.547 local terms energy: -78.527361 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -483.876501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.876501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.876501 (E_RNA) where: Base-Base interactions energy: -343.265 where: short stacking energy: -127.064 Base-Backbone interact. energy: -0.149 local terms energy: -140.462944 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -476.480082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.480082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.480082 (E_RNA) where: Base-Base interactions energy: -334.931 where: short stacking energy: -132.952 Base-Backbone interact. energy: -0.000 local terms energy: -141.548721 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -43.534 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -466.703307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.703307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.703307 (E_RNA) where: Base-Base interactions energy: -342.911 where: short stacking energy: -134.113 Base-Backbone interact. energy: 1.305 local terms energy: -125.097085 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -453.143577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.143577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.143577 (E_RNA) where: Base-Base interactions energy: -323.898 where: short stacking energy: -127.055 Base-Backbone interact. energy: -0.733 local terms energy: -128.512512 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -445.767239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.767239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.767239 (E_RNA) where: Base-Base interactions energy: -320.200 where: short stacking energy: -124.795 Base-Backbone interact. energy: -0.012 local terms energy: -126.273102 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -450.748169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.748169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.748169 (E_RNA) where: Base-Base interactions energy: -322.366 where: short stacking energy: -136.250 Base-Backbone interact. energy: -0.020 local terms energy: -128.361716 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -41.725 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -432.182239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.182239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.182239 (E_RNA) where: Base-Base interactions energy: -314.653 where: short stacking energy: -128.092 Base-Backbone interact. energy: -0.022 local terms energy: -121.419412 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -389.252340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.252340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.252340 (E_RNA) where: Base-Base interactions energy: -283.944 where: short stacking energy: -111.271 Base-Backbone interact. energy: -0.311 local terms energy: -104.997037 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -413.926446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.926446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.926446 (E_RNA) where: Base-Base interactions energy: -290.279 where: short stacking energy: -114.130 Base-Backbone interact. energy: -0.103 local terms energy: -123.544075 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -37.109 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: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -116.383871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.383871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.383871 (E_RNA) where: Base-Base interactions energy: -39.205 where: short stacking energy: -38.727 Base-Backbone interact. energy: -0.350 local terms energy: -79.179816 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -16.626 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: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -480.279984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.279984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.279984 (E_RNA) where: Base-Base interactions energy: -345.606 where: short stacking energy: -135.477 Base-Backbone interact. energy: -0.679 local terms energy: -133.994741 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -472.950578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.950578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.950578 (E_RNA) where: Base-Base interactions energy: -335.502 where: short stacking energy: -128.929 Base-Backbone interact. energy: 1.459 local terms energy: -142.122320 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -473.203669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.203669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.203669 (E_RNA) where: Base-Base interactions energy: -340.340 where: short stacking energy: -128.062 Base-Backbone interact. energy: -0.002 local terms energy: -136.519099 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -457.452436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.452436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.452436 (E_RNA) where: Base-Base interactions energy: -323.593 where: short stacking energy: -125.756 Base-Backbone interact. energy: -0.022 local terms energy: -133.837539 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -443.584592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.584592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.584592 (E_RNA) where: Base-Base interactions energy: -318.827 where: short stacking energy: -125.944 Base-Backbone interact. energy: 1.273 local terms energy: -126.570486 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -450.578558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.578558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.578558 (E_RNA) where: Base-Base interactions energy: -323.484 where: short stacking energy: -123.098 Base-Backbone interact. energy: 0.139 local terms energy: -127.624324 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -431.989110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.989110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.989110 (E_RNA) where: Base-Base interactions energy: -309.209 where: short stacking energy: -122.176 Base-Backbone interact. energy: -1.222 local terms energy: -121.558209 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -34.999 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -366.902487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.902487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.902487 (E_RNA) where: Base-Base interactions energy: -261.684 where: short stacking energy: -103.746 Base-Backbone interact. energy: -0.011 local terms energy: -105.232965 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -411.023884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.023884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.023884 (E_RNA) where: Base-Base interactions energy: -292.008 where: short stacking energy: -111.720 Base-Backbone interact. energy: -0.303 local terms energy: -118.713015 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -110.201236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.201236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.201236 (E_RNA) where: Base-Base interactions energy: -35.675 where: short stacking energy: -30.104 Base-Backbone interact. energy: -0.468 local terms energy: -74.058339 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: 1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -483.478176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.478176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.478176 (E_RNA) where: Base-Base interactions energy: -346.524 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.042 local terms energy: -136.912800 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -37.978 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -481.535130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.535130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.535130 (E_RNA) where: Base-Base interactions energy: -350.612 where: short stacking energy: -132.935 Base-Backbone interact. energy: -0.012 local terms energy: -131.497912 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -470.933548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.933548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.933548 (E_RNA) where: Base-Base interactions energy: -332.404 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.180 local terms energy: -139.979952 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -464.493441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.493441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.493441 (E_RNA) where: Base-Base interactions energy: -333.217 where: short stacking energy: -124.684 Base-Backbone interact. energy: -0.149 local terms energy: -132.124336 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -465.111696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.111696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111696 (E_RNA) where: Base-Base interactions energy: -330.598 where: short stacking energy: -124.771 Base-Backbone interact. energy: -0.148 local terms energy: -134.881711 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -435.039934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.039934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.039934 (E_RNA) where: Base-Base interactions energy: -322.622 where: short stacking energy: -127.105 Base-Backbone interact. energy: -0.514 local terms energy: -111.904077 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -34.706 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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -437.098057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.098057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.098057 (E_RNA) where: Base-Base interactions energy: -314.390 where: short stacking energy: -127.000 Base-Backbone interact. energy: 0.437 local terms energy: -123.144930 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -40.833 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: 383 Temperature: 1.250000 Total energy: -421.510250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.510250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.510250 (E_RNA) where: Base-Base interactions energy: -315.858 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.338 local terms energy: -105.614496 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -373.128195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.128195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.128195 (E_RNA) where: Base-Base interactions energy: -253.955 where: short stacking energy: -100.424 Base-Backbone interact. energy: -0.121 local terms energy: -119.052414 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -34.532 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: 383 Temperature: 1.350000 Total energy: -109.581128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.581128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.581128 (E_RNA) where: Base-Base interactions energy: -36.943 where: short stacking energy: -22.024 Base-Backbone interact. energy: -0.407 local terms energy: -72.230818 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -481.087707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.087707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.087707 (E_RNA) where: Base-Base interactions energy: -342.609 where: short stacking energy: -129.703 Base-Backbone interact. energy: -0.296 local terms energy: -138.182497 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -468.553058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.553058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.553058 (E_RNA) where: Base-Base interactions energy: -328.783 where: short stacking energy: -134.159 Base-Backbone interact. energy: -0.002 local terms energy: -139.768038 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -40.863 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: 384 Temperature: 1.000000 Total energy: -469.333392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.333392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.333392 (E_RNA) where: Base-Base interactions energy: -337.689 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.125 local terms energy: -132.259929 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -444.224348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.224348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.224348 (E_RNA) where: Base-Base interactions energy: -321.999 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.388 local terms energy: -121.837695 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -35.612 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -464.616031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.616031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.616031 (E_RNA) where: Base-Base interactions energy: -333.992 where: short stacking energy: -128.925 Base-Backbone interact. energy: -0.187 local terms energy: -130.436641 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -446.749331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.749331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.749331 (E_RNA) where: Base-Base interactions energy: -313.854 where: short stacking energy: -129.624 Base-Backbone interact. energy: -0.368 local terms energy: -132.651608 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -426.216276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.216276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.216276 (E_RNA) where: Base-Base interactions energy: -308.695 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.177 local terms energy: -117.344233 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -34.523 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -428.100578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.100578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.100578 (E_RNA) where: Base-Base interactions energy: -305.145 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.001 local terms energy: -123.999928 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -351.174705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.174705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.174705 (E_RNA) where: Base-Base interactions energy: -247.750 where: short stacking energy: -97.956 Base-Backbone interact. energy: -0.156 local terms energy: -103.269139 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.834 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: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -105.946618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.946618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.946618 (E_RNA) where: Base-Base interactions energy: -45.901 where: short stacking energy: -29.439 Base-Backbone interact. energy: -0.116 local terms energy: -59.929319 where: bonds (distance) C4'-P energy: -9.359 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: 7.894 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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -478.583763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.583763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.583763 (E_RNA) where: Base-Base interactions energy: -332.496 where: short stacking energy: -125.343 Base-Backbone interact. energy: -0.071 local terms energy: -146.445474 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -471.366868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.366868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.366868 (E_RNA) where: Base-Base interactions energy: -327.525 where: short stacking energy: -135.543 Base-Backbone interact. energy: -0.211 local terms energy: -143.634847 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -469.221210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.221210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.221210 (E_RNA) where: Base-Base interactions energy: -331.674 where: short stacking energy: -134.431 Base-Backbone interact. energy: -0.009 local terms energy: -137.537926 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -458.407405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.407405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.407405 (E_RNA) where: Base-Base interactions energy: -326.909 where: short stacking energy: -128.005 Base-Backbone interact. energy: -0.006 local terms energy: -131.492812 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.003 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: 385 Temperature: 1.100000 Total energy: -449.939751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.939751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.939751 (E_RNA) where: Base-Base interactions energy: -317.246 where: short stacking energy: -124.943 Base-Backbone interact. energy: -0.050 local terms energy: -133.476552 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -438.447324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.447324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.447324 (E_RNA) where: Base-Base interactions energy: -317.357 where: short stacking energy: -124.217 Base-Backbone interact. energy: 0.446 local terms energy: -122.507936 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -419.179714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.179714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.179714 (E_RNA) where: Base-Base interactions energy: -308.324 where: short stacking energy: -111.274 Base-Backbone interact. energy: -0.408 local terms energy: -110.447858 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -382.626137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.626137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.626137 (E_RNA) where: Base-Base interactions energy: -275.171 where: short stacking energy: -105.584 Base-Backbone interact. energy: 0.516 local terms energy: -107.971098 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -29.830 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: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -384.012820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.012820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.012820 (E_RNA) where: Base-Base interactions energy: -280.214 where: short stacking energy: -108.998 Base-Backbone interact. energy: -0.171 local terms energy: -104.535620 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -106.654668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.654668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.654668 (E_RNA) where: Base-Base interactions energy: -44.381 where: short stacking energy: -34.913 Base-Backbone interact. energy: 0.312 local terms energy: -62.584908 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -482.256848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.256848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.256848 (E_RNA) where: Base-Base interactions energy: -342.598 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.001 local terms energy: -139.658235 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -42.331 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -467.579702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.579702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.579702 (E_RNA) where: Base-Base interactions energy: -328.035 where: short stacking energy: -135.460 Base-Backbone interact. energy: -0.136 local terms energy: -139.688936 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -466.790897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.790897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.790897 (E_RNA) where: Base-Base interactions energy: -325.948 where: short stacking energy: -135.749 Base-Backbone interact. energy: 0.065 local terms energy: -140.908142 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -451.869753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.869753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.869753 (E_RNA) where: Base-Base interactions energy: -326.481 where: short stacking energy: -130.489 Base-Backbone interact. energy: -0.510 local terms energy: -125.430819 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -446.757322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.757322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.757322 (E_RNA) where: Base-Base interactions energy: -315.715 where: short stacking energy: -123.190 Base-Backbone interact. energy: -0.059 local terms energy: -130.983478 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -447.555743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.555743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.555743 (E_RNA) where: Base-Base interactions energy: -316.845 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.010 local terms energy: -131.535715 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -435.028786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.028786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.028786 (E_RNA) where: Base-Base interactions energy: -315.314 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.133 local terms energy: -122.792810 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -378.330927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.330927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.330927 (E_RNA) where: Base-Base interactions energy: -272.508 where: short stacking energy: -94.746 Base-Backbone interact. energy: -0.277 local terms energy: -105.894387 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -383.420948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.420948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.420948 (E_RNA) where: Base-Base interactions energy: -267.755 where: short stacking energy: -105.598 Base-Backbone interact. energy: -0.143 local terms energy: -115.523172 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -32.448 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: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -120.754940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.754940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.754940 (E_RNA) where: Base-Base interactions energy: -39.703 where: short stacking energy: -26.156 Base-Backbone interact. energy: -0.932 local terms energy: -80.120642 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -1.023 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: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -477.050463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.050463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.050463 (E_RNA) where: Base-Base interactions energy: -339.269 where: short stacking energy: -138.546 Base-Backbone interact. energy: -0.010 local terms energy: -140.456060 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.685 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -472.933779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.933779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.933779 (E_RNA) where: Base-Base interactions energy: -336.146 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.050 local terms energy: -136.737060 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -44.344 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -458.955862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.955862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.955862 (E_RNA) where: Base-Base interactions energy: -322.503 where: short stacking energy: -130.887 Base-Backbone interact. energy: -0.241 local terms energy: -137.298038 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -458.363448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.363448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.363448 (E_RNA) where: Base-Base interactions energy: -325.438 where: short stacking energy: -118.733 Base-Backbone interact. energy: -0.366 local terms energy: -133.861975 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -442.893306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.893306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.893306 (E_RNA) where: Base-Base interactions energy: -323.222 where: short stacking energy: -127.582 Base-Backbone interact. energy: -0.003 local terms energy: -119.668343 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -451.029296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.029296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.029296 (E_RNA) where: Base-Base interactions energy: -311.064 where: short stacking energy: -117.361 Base-Backbone interact. energy: -0.425 local terms energy: -139.540335 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -437.981805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.981805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.981805 (E_RNA) where: Base-Base interactions energy: -311.754 where: short stacking energy: -126.799 Base-Backbone interact. energy: -0.067 local terms energy: -126.649560 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -385.463718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.463718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.463718 (E_RNA) where: Base-Base interactions energy: -272.101 where: short stacking energy: -107.211 Base-Backbone interact. energy: -0.018 local terms energy: -113.344604 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -382.748872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.748872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.748872 (E_RNA) where: Base-Base interactions energy: -261.822 where: short stacking energy: -99.735 Base-Backbone interact. energy: -0.275 local terms energy: -120.651394 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -31.286 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: 387 Temperature: 1.350000 Total energy: -116.806180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.806180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.806180 (E_RNA) where: Base-Base interactions energy: -37.288 where: short stacking energy: -29.759 Base-Backbone interact. energy: -0.216 local terms energy: -80.619872 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -480.376503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.376503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.376503 (E_RNA) where: Base-Base interactions energy: -341.875 where: short stacking energy: -131.222 Base-Backbone interact. energy: -0.001 local terms energy: -138.500349 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -42.251 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: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -472.686993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.686993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.686993 (E_RNA) where: Base-Base interactions energy: -332.869 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.001 local terms energy: -139.817196 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -460.011804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.011804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.011804 (E_RNA) where: Base-Base interactions energy: -321.481 where: short stacking energy: -130.722 Base-Backbone interact. energy: -0.029 local terms energy: -138.502461 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -457.457226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.457226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.457226 (E_RNA) where: Base-Base interactions energy: -327.305 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.041 local terms energy: -130.436792 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -452.869975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.869975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.869975 (E_RNA) where: Base-Base interactions energy: -320.189 where: short stacking energy: -124.650 Base-Backbone interact. energy: -0.384 local terms energy: -132.297386 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -445.887173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.887173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.887173 (E_RNA) where: Base-Base interactions energy: -319.691 where: short stacking energy: -120.844 Base-Backbone interact. energy: -0.279 local terms energy: -125.916753 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -438.253474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.253474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.253474 (E_RNA) where: Base-Base interactions energy: -307.116 where: short stacking energy: -124.074 Base-Backbone interact. energy: -0.382 local terms energy: -131.879580 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -363.878934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.878934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.878934 (E_RNA) where: Base-Base interactions energy: -255.144 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.204 local terms energy: -108.531531 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -437.220470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.220470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.220470 (E_RNA) where: Base-Base interactions energy: -327.756 where: short stacking energy: -126.089 Base-Backbone interact. energy: 1.151 local terms energy: -110.615351 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -39.847 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: 388 Temperature: 1.350000 Total energy: -121.014398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.014398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.014398 (E_RNA) where: Base-Base interactions energy: -40.189 where: short stacking energy: -16.291 Base-Backbone interact. energy: -0.568 local terms energy: -80.257423 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: 1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -474.036087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.036087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.036087 (E_RNA) where: Base-Base interactions energy: -329.208 where: short stacking energy: -132.066 Base-Backbone interact. energy: -0.000 local terms energy: -144.828044 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -461.021482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.021482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.021482 (E_RNA) where: Base-Base interactions energy: -328.458 where: short stacking energy: -132.818 Base-Backbone interact. energy: -0.006 local terms energy: -135.971536 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -465.040010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.040010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.040010 (E_RNA) where: Base-Base interactions energy: -325.473 where: short stacking energy: -128.432 Base-Backbone interact. energy: -0.017 local terms energy: -139.550372 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -464.159586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.159586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.159586 (E_RNA) where: Base-Base interactions energy: -315.481 where: short stacking energy: -126.065 Base-Backbone interact. energy: -0.007 local terms energy: -149.220778 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -457.619976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.619976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.619976 (E_RNA) where: Base-Base interactions energy: -327.689 where: short stacking energy: -124.476 Base-Backbone interact. energy: -0.514 local terms energy: -131.185723 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -453.967684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.967684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.967684 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -122.977 Base-Backbone interact. energy: -0.474 local terms energy: -123.396502 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -37.201 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: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -433.483583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.483583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.483583 (E_RNA) where: Base-Base interactions energy: -309.226 where: short stacking energy: -125.300 Base-Backbone interact. energy: -0.126 local terms energy: -124.135493 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -404.289259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.289259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.289259 (E_RNA) where: Base-Base interactions energy: -279.555 where: short stacking energy: -107.829 Base-Backbone interact. energy: 2.613 local terms energy: -127.347806 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -375.191262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.191262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.191262 (E_RNA) where: Base-Base interactions energy: -265.102 where: short stacking energy: -103.752 Base-Backbone interact. energy: 0.601 local terms energy: -110.690892 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -105.366236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.366236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.366236 (E_RNA) where: Base-Base interactions energy: -36.244 where: short stacking energy: -23.276 Base-Backbone interact. energy: 0.161 local terms energy: -74.405564 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -11.181 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: 5.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -485.253935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.253935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.253935 (E_RNA) where: Base-Base interactions energy: -339.803 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.000 local terms energy: -145.450271 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -471.959471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.959471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.959471 (E_RNA) where: Base-Base interactions energy: -331.636 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.011 local terms energy: -140.624277 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -470.401162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.401162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.401162 (E_RNA) where: Base-Base interactions energy: -332.294 where: short stacking energy: -128.483 Base-Backbone interact. energy: -0.126 local terms energy: -139.085566 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -463.388292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.388292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.388292 (E_RNA) where: Base-Base interactions energy: -328.260 where: short stacking energy: -128.027 Base-Backbone interact. energy: -0.000 local terms energy: -135.813792 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -454.782806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.782806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.782806 (E_RNA) where: Base-Base interactions energy: -330.995 where: short stacking energy: -131.020 Base-Backbone interact. energy: -0.116 local terms energy: -130.006923 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -428.627771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.627771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.627771 (E_RNA) where: Base-Base interactions energy: -306.173 where: short stacking energy: -122.798 Base-Backbone interact. energy: -0.009 local terms energy: -122.446078 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -420.855112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.855112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.855112 (E_RNA) where: Base-Base interactions energy: -296.907 where: short stacking energy: -109.122 Base-Backbone interact. energy: -0.004 local terms energy: -123.944560 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -384.724146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.724146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.724146 (E_RNA) where: Base-Base interactions energy: -273.713 where: short stacking energy: -113.493 Base-Backbone interact. energy: -0.252 local terms energy: -111.559215 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -381.007526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.007526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.007526 (E_RNA) where: Base-Base interactions energy: -267.153 where: short stacking energy: -106.958 Base-Backbone interact. energy: 0.901 local terms energy: -114.903182 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -119.807647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.807647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.807647 (E_RNA) where: Base-Base interactions energy: -40.259 where: short stacking energy: -27.606 Base-Backbone interact. energy: -0.241 local terms energy: -79.307259 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -17.339 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: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -488.165361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.165361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.165361 (E_RNA) where: Base-Base interactions energy: -339.924 where: short stacking energy: -136.629 Base-Backbone interact. energy: -0.587 local terms energy: -147.653584 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -491.396426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.396426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.396426 (E_RNA) where: Base-Base interactions energy: -341.135 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.003 local terms energy: -150.964596 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -465.749971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.749971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.749971 (E_RNA) where: Base-Base interactions energy: -327.347 where: short stacking energy: -131.227 Base-Backbone interact. energy: -0.505 local terms energy: -137.897265 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -42.482 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: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -455.695536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.695536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.695536 (E_RNA) where: Base-Base interactions energy: -325.770 where: short stacking energy: -134.014 Base-Backbone interact. energy: -0.011 local terms energy: -131.123380 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -451.084937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.084937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.084937 (E_RNA) where: Base-Base interactions energy: -318.697 where: short stacking energy: -122.522 Base-Backbone interact. energy: -0.011 local terms energy: -132.376881 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -35.026 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: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -419.844810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.844810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.844810 (E_RNA) where: Base-Base interactions energy: -300.980 where: short stacking energy: -122.239 Base-Backbone interact. energy: 1.687 local terms energy: -120.551667 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -36.555 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: 391 Temperature: 1.200000 Total energy: -424.757101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.757101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.757101 (E_RNA) where: Base-Base interactions energy: -304.087 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.189 local terms energy: -120.481109 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -36.258 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: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -391.567267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.567267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.567267 (E_RNA) where: Base-Base interactions energy: -279.565 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.006 local terms energy: -113.115421 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -382.095588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.095588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.095588 (E_RNA) where: Base-Base interactions energy: -271.780 where: short stacking energy: -104.896 Base-Backbone interact. energy: 0.540 local terms energy: -110.855156 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -30.154 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: 391 Temperature: 1.350000 Total energy: -120.932697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.932697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.932697 (E_RNA) where: Base-Base interactions energy: -46.391 where: short stacking energy: -27.935 Base-Backbone interact. energy: -2.003 local terms energy: -72.537761 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: 3.932 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -493.613177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.613177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.613177 (E_RNA) where: Base-Base interactions energy: -340.199 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.047 local terms energy: -154.175153 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -471.262951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.262951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.262951 (E_RNA) where: Base-Base interactions energy: -332.419 where: short stacking energy: -130.220 Base-Backbone interact. energy: -1.047 local terms energy: -137.796014 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -35.992 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: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -471.754898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.754898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.754898 (E_RNA) where: Base-Base interactions energy: -335.387 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.246 local terms energy: -137.305657 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -453.798679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.798679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.798679 (E_RNA) where: Base-Base interactions energy: -323.611 where: short stacking energy: -129.945 Base-Backbone interact. energy: -0.071 local terms energy: -130.278740 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -463.876476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.876476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.876476 (E_RNA) where: Base-Base interactions energy: -337.110 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.001 local terms energy: -131.873744 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -443.740048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.740048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.740048 (E_RNA) where: Base-Base interactions energy: -310.093 where: short stacking energy: -114.974 Base-Backbone interact. energy: -0.020 local terms energy: -133.626529 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -40.214 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: 392 Temperature: 1.200000 Total energy: -401.536271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.536271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.536271 (E_RNA) where: Base-Base interactions energy: -275.605 where: short stacking energy: -113.464 Base-Backbone interact. energy: -0.167 local terms energy: -125.800616 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -423.602670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.602670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.602670 (E_RNA) where: Base-Base interactions energy: -305.850 where: short stacking energy: -118.781 Base-Backbone interact. energy: -0.014 local terms energy: -117.737979 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -37.721 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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -386.006380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.006380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.006380 (E_RNA) where: Base-Base interactions energy: -267.842 where: short stacking energy: -104.038 Base-Backbone interact. energy: -0.882 local terms energy: -117.281701 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -143.074370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.074370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.074370 (E_RNA) where: Base-Base interactions energy: -60.642 where: short stacking energy: -38.378 Base-Backbone interact. energy: -1.020 local terms energy: -81.411884 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -476.194883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.194883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.194883 (E_RNA) where: Base-Base interactions energy: -332.064 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.002 local terms energy: -145.287092 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -490.229603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.229603 (E_RNA) where: Base-Base interactions energy: -338.764 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.028 local terms energy: -151.437249 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -463.968763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.968763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.968763 (E_RNA) where: Base-Base interactions energy: -329.762 where: short stacking energy: -135.190 Base-Backbone interact. energy: -0.003 local terms energy: -135.571806 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -447.531380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.531380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.531380 (E_RNA) where: Base-Base interactions energy: -315.638 where: short stacking energy: -124.905 Base-Backbone interact. energy: -0.746 local terms energy: -131.147411 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -38.254 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: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -462.064260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.064260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.064260 (E_RNA) where: Base-Base interactions energy: -319.872 where: short stacking energy: -124.788 Base-Backbone interact. energy: -0.021 local terms energy: -142.170948 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -39.450 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: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -445.780966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.780966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.780966 (E_RNA) where: Base-Base interactions energy: -327.611 where: short stacking energy: -129.215 Base-Backbone interact. energy: -0.179 local terms energy: -120.084944 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -403.653576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.653576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.653576 (E_RNA) where: Base-Base interactions energy: -282.150 where: short stacking energy: -112.875 Base-Backbone interact. energy: -0.311 local terms energy: -121.827314 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -429.348647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.348647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.348647 (E_RNA) where: Base-Base interactions energy: -306.059 where: short stacking energy: -116.458 Base-Backbone interact. energy: -0.581 local terms energy: -122.708828 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -394.632825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.632825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.632825 (E_RNA) where: Base-Base interactions energy: -277.649 where: short stacking energy: -108.257 Base-Backbone interact. energy: -0.614 local terms energy: -116.370002 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -128.723969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.723969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.723969 (E_RNA) where: Base-Base interactions energy: -49.052 where: short stacking energy: -33.540 Base-Backbone interact. energy: -0.153 local terms energy: -80.980946 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -480.820792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.820792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.820792 (E_RNA) where: Base-Base interactions energy: -344.032 where: short stacking energy: -135.252 Base-Backbone interact. energy: -0.350 local terms energy: -138.595392 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -463.162935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.162935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.162935 (E_RNA) where: Base-Base interactions energy: -335.916 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.060 local terms energy: -128.553864 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -461.414869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.414869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.414869 (E_RNA) where: Base-Base interactions energy: -321.698 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.003 local terms energy: -139.717258 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -460.599844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.599844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.599844 (E_RNA) where: Base-Base interactions energy: -325.546 where: short stacking energy: -135.795 Base-Backbone interact. energy: -0.019 local terms energy: -135.034880 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -449.835370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.835370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.835370 (E_RNA) where: Base-Base interactions energy: -320.592 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.016 local terms energy: -129.227343 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -450.767889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.767889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.767889 (E_RNA) where: Base-Base interactions energy: -314.494 where: short stacking energy: -127.743 Base-Backbone interact. energy: -0.156 local terms energy: -136.117788 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -431.670099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.670099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.670099 (E_RNA) where: Base-Base interactions energy: -307.477 where: short stacking energy: -119.756 Base-Backbone interact. energy: -0.010 local terms energy: -124.183024 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -392.829352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.829352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.829352 (E_RNA) where: Base-Base interactions energy: -259.658 where: short stacking energy: -107.143 Base-Backbone interact. energy: -0.606 local terms energy: -132.929196 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -374.902407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.902407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.902407 (E_RNA) where: Base-Base interactions energy: -263.337 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.119 local terms energy: -111.445598 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -24.543 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: 394 Temperature: 1.350000 Total energy: -118.137251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.137251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.137251 (E_RNA) where: Base-Base interactions energy: -38.752 where: short stacking energy: -21.472 Base-Backbone interact. energy: -0.415 local terms energy: -78.970354 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -6.257 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: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -473.169231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.169231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.169231 (E_RNA) where: Base-Base interactions energy: -331.456 where: short stacking energy: -128.164 Base-Backbone interact. energy: -0.043 local terms energy: -141.670197 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -478.775142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.775142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.775142 (E_RNA) where: Base-Base interactions energy: -337.456 where: short stacking energy: -136.139 Base-Backbone interact. energy: -0.239 local terms energy: -142.163392 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -472.001898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.001898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.001898 (E_RNA) where: Base-Base interactions energy: -339.149 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.328 local terms energy: -133.520359 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -458.729923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.729923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.729923 (E_RNA) where: Base-Base interactions energy: -328.672 where: short stacking energy: -120.967 Base-Backbone interact. energy: -0.048 local terms energy: -130.009490 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -37.648 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: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -438.899523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.899523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.899523 (E_RNA) where: Base-Base interactions energy: -317.611 where: short stacking energy: -121.318 Base-Backbone interact. energy: -0.170 local terms energy: -121.119011 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -420.160461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.160461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.160461 (E_RNA) where: Base-Base interactions energy: -295.477 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.417 local terms energy: -124.266551 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -33.524 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: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -433.354723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.354723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.354723 (E_RNA) where: Base-Base interactions energy: -311.213 where: short stacking energy: -122.177 Base-Backbone interact. energy: -0.003 local terms energy: -122.138176 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -382.241395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.241395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.241395 (E_RNA) where: Base-Base interactions energy: -278.235 where: short stacking energy: -108.637 Base-Backbone interact. energy: 0.349 local terms energy: -105.109944 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -366.321351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.321351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.321351 (E_RNA) where: Base-Base interactions energy: -252.199 where: short stacking energy: -100.591 Base-Backbone interact. energy: 2.786 local terms energy: -117.185604 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -111.455305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.455305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.455305 (E_RNA) where: Base-Base interactions energy: -29.214 where: short stacking energy: -26.823 Base-Backbone interact. energy: -0.272 local terms energy: -81.969208 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -481.616255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.616255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.616255 (E_RNA) where: Base-Base interactions energy: -339.381 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.148 local terms energy: -144.194393 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -467.500591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.500591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.500591 (E_RNA) where: Base-Base interactions energy: -330.709 where: short stacking energy: -133.694 Base-Backbone interact. energy: -0.121 local terms energy: -137.478051 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -481.031455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.031455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.031455 (E_RNA) where: Base-Base interactions energy: -342.221 where: short stacking energy: -132.876 Base-Backbone interact. energy: -0.114 local terms energy: -138.913602 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -466.117241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.117241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.117241 (E_RNA) where: Base-Base interactions energy: -342.911 where: short stacking energy: -125.878 Base-Backbone interact. energy: -0.001 local terms energy: -123.204922 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -467.840885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.840885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.840885 (E_RNA) where: Base-Base interactions energy: -328.825 where: short stacking energy: -128.938 Base-Backbone interact. energy: -0.002 local terms energy: -139.013749 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -439.848427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.848427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.848427 (E_RNA) where: Base-Base interactions energy: -314.992 where: short stacking energy: -125.008 Base-Backbone interact. energy: -0.090 local terms energy: -124.766388 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -438.819514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.819514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.819514 (E_RNA) where: Base-Base interactions energy: -309.906 where: short stacking energy: -122.795 Base-Backbone interact. energy: -0.002 local terms energy: -128.911719 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -40.057 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: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -419.066652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.066652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.066652 (E_RNA) where: Base-Base interactions energy: -313.238 where: short stacking energy: -115.092 Base-Backbone interact. energy: -0.419 local terms energy: -105.409040 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -374.533398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.533398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.533398 (E_RNA) where: Base-Base interactions energy: -274.286 where: short stacking energy: -112.619 Base-Backbone interact. energy: -0.175 local terms energy: -101.642267 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -117.284940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.284940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.284940 (E_RNA) where: Base-Base interactions energy: -39.337 where: short stacking energy: -19.784 Base-Backbone interact. energy: -1.662 local terms energy: -76.285742 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -16.379 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -481.414663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.414663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.414663 (E_RNA) where: Base-Base interactions energy: -338.538 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.000 local terms energy: -142.876651 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -476.528480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.528480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.528480 (E_RNA) where: Base-Base interactions energy: -335.204 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.118 local terms energy: -141.807163 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -469.126293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.126293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.126293 (E_RNA) where: Base-Base interactions energy: -330.842 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.098 local terms energy: -138.186095 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -461.678888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.678888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.678888 (E_RNA) where: Base-Base interactions energy: -332.032 where: short stacking energy: -137.665 Base-Backbone interact. energy: -0.435 local terms energy: -129.211562 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -437.611028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.611028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.611028 (E_RNA) where: Base-Base interactions energy: -310.677 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.161 local terms energy: -126.772529 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -446.679331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.679331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.679331 (E_RNA) where: Base-Base interactions energy: -316.782 where: short stacking energy: -123.299 Base-Backbone interact. energy: 1.463 local terms energy: -131.360129 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -432.867293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.867293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.867293 (E_RNA) where: Base-Base interactions energy: -309.004 where: short stacking energy: -116.021 Base-Backbone interact. energy: -0.219 local terms energy: -123.644266 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -35.529 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -422.419109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.419109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.419109 (E_RNA) where: Base-Base interactions energy: -306.054 where: short stacking energy: -116.256 Base-Backbone interact. energy: -0.471 local terms energy: -115.893250 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -34.612 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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -390.258439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.258439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.258439 (E_RNA) where: Base-Base interactions energy: -275.723 where: short stacking energy: -108.066 Base-Backbone interact. energy: -0.126 local terms energy: -114.689692 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -117.686488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.686488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.686488 (E_RNA) where: Base-Base interactions energy: -40.408 where: short stacking energy: -23.142 Base-Backbone interact. energy: 0.564 local terms energy: -77.842416 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -486.111427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.111427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.111427 (E_RNA) where: Base-Base interactions energy: -337.549 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.000 local terms energy: -150.271667 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -470.511405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.511405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.511405 (E_RNA) where: Base-Base interactions energy: -336.336 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.042 local terms energy: -134.132648 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -42.432 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -473.845176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.845176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.845176 (E_RNA) where: Base-Base interactions energy: -334.561 where: short stacking energy: -134.381 Base-Backbone interact. energy: -0.002 local terms energy: -139.281562 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -43.254 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -463.166618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.166618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.166618 (E_RNA) where: Base-Base interactions energy: -331.474 where: short stacking energy: -136.203 Base-Backbone interact. energy: -0.002 local terms energy: -131.690073 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -459.574050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.574050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.574050 (E_RNA) where: Base-Base interactions energy: -331.414 where: short stacking energy: -123.803 Base-Backbone interact. energy: -0.065 local terms energy: -128.095000 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -36.318 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: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -430.930409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.930409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.930409 (E_RNA) where: Base-Base interactions energy: -317.855 where: short stacking energy: -124.925 Base-Backbone interact. energy: 0.436 local terms energy: -113.669086 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -437.075365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.075365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.075365 (E_RNA) where: Base-Base interactions energy: -313.703 where: short stacking energy: -127.231 Base-Backbone interact. energy: -0.188 local terms energy: -123.184714 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -412.423052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.423052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.423052 (E_RNA) where: Base-Base interactions energy: -297.666 where: short stacking energy: -107.880 Base-Backbone interact. energy: -0.088 local terms energy: -114.669381 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -393.469886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.469886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.469886 (E_RNA) where: Base-Base interactions energy: -286.856 where: short stacking energy: -110.984 Base-Backbone interact. energy: -0.375 local terms energy: -106.269338 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -112.490029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.490029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.490029 (E_RNA) where: Base-Base interactions energy: -42.046 where: short stacking energy: -37.975 Base-Backbone interact. energy: -0.422 local terms energy: -70.021954 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -478.755468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.755468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.755468 (E_RNA) where: Base-Base interactions energy: -332.223 where: short stacking energy: -132.484 Base-Backbone interact. energy: -0.047 local terms energy: -147.061295 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -471.803206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.803206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.803206 (E_RNA) where: Base-Base interactions energy: -333.212 where: short stacking energy: -133.729 Base-Backbone interact. energy: -0.100 local terms energy: -139.359378 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -452.254412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.254412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.254412 (E_RNA) where: Base-Base interactions energy: -330.071 where: short stacking energy: -133.514 Base-Backbone interact. energy: -0.008 local terms energy: -123.125873 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -468.241544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.241544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.241544 (E_RNA) where: Base-Base interactions energy: -327.432 where: short stacking energy: -129.025 Base-Backbone interact. energy: -0.332 local terms energy: -140.826148 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -444.290232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.290232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.290232 (E_RNA) where: Base-Base interactions energy: -323.842 where: short stacking energy: -127.043 Base-Backbone interact. energy: -0.098 local terms energy: -120.545953 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -437.895178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.895178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.895178 (E_RNA) where: Base-Base interactions energy: -318.451 where: short stacking energy: -116.370 Base-Backbone interact. energy: -0.158 local terms energy: -119.285962 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -37.101 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: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -429.060246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.060246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.060246 (E_RNA) where: Base-Base interactions energy: -318.732 where: short stacking energy: -120.035 Base-Backbone interact. energy: -1.023 local terms energy: -109.305035 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -36.199 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -415.700835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.700835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.700835 (E_RNA) where: Base-Base interactions energy: -309.026 where: short stacking energy: -119.675 Base-Backbone interact. energy: 0.152 local terms energy: -106.826706 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -364.134748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.134748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.134748 (E_RNA) where: Base-Base interactions energy: -258.738 where: short stacking energy: -100.823 Base-Backbone interact. energy: 0.296 local terms energy: -105.804174 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -119.278805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.278805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.278805 (E_RNA) where: Base-Base interactions energy: -38.200 where: short stacking energy: -27.383 Base-Backbone interact. energy: -0.312 local terms energy: -80.766611 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -11.594 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -480.372229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.372229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.372229 (E_RNA) where: Base-Base interactions energy: -341.245 where: short stacking energy: -142.723 Base-Backbone interact. energy: -0.041 local terms energy: -139.086119 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -45.109 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -473.876099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.876099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.876099 (E_RNA) where: Base-Base interactions energy: -341.619 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.157 local terms energy: -132.194618 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -462.896995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.896995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.896995 (E_RNA) where: Base-Base interactions energy: -325.118 where: short stacking energy: -125.330 Base-Backbone interact. energy: -0.001 local terms energy: -137.777678 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -452.184749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.184749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.184749 (E_RNA) where: Base-Base interactions energy: -327.085 where: short stacking energy: -132.053 Base-Backbone interact. energy: -0.002 local terms energy: -125.689028 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -440.300129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.300129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.300129 (E_RNA) where: Base-Base interactions energy: -314.926 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.002 local terms energy: -125.372261 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -441.462114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.462114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.462114 (E_RNA) where: Base-Base interactions energy: -313.123 where: short stacking energy: -126.929 Base-Backbone interact. energy: -0.528 local terms energy: -127.810949 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -428.937590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.937590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.937590 (E_RNA) where: Base-Base interactions energy: -302.632 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.687 local terms energy: -125.618834 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -32.871 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -426.314014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.314014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.314014 (E_RNA) where: Base-Base interactions energy: -308.170 where: short stacking energy: -118.536 Base-Backbone interact. energy: -0.163 local terms energy: -117.980208 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -361.825084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.825084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.825084 (E_RNA) where: Base-Base interactions energy: -258.874 where: short stacking energy: -96.937 Base-Backbone interact. energy: -0.105 local terms energy: -104.357880 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -115.073421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.073421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.073421 (E_RNA) where: Base-Base interactions energy: -39.120 where: short stacking energy: -28.165 Base-Backbone interact. energy: -0.421 local terms energy: -75.532148 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -494.294836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.294836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.294836 (E_RNA) where: Base-Base interactions energy: -343.078 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.041 local terms energy: -151.176025 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -485.210384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.210384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.210384 (E_RNA) where: Base-Base interactions energy: -350.293 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.321 local terms energy: -134.595687 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -472.752798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.752798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.752798 (E_RNA) where: Base-Base interactions energy: -342.259 where: short stacking energy: -128.703 Base-Backbone interact. energy: -0.099 local terms energy: -130.395379 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -459.040200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.040200 (E_RNA) where: Base-Base interactions energy: -329.953 where: short stacking energy: -132.647 Base-Backbone interact. energy: -0.026 local terms energy: -129.061895 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -449.645228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.645228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.645228 (E_RNA) where: Base-Base interactions energy: -321.483 where: short stacking energy: -128.031 Base-Backbone interact. energy: -0.117 local terms energy: -128.044760 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -441.629896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.629896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.629896 (E_RNA) where: Base-Base interactions energy: -306.674 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.241 local terms energy: -135.339875 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -396.664704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.664704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.664704 (E_RNA) where: Base-Base interactions energy: -285.579 where: short stacking energy: -109.467 Base-Backbone interact. energy: -0.169 local terms energy: -110.916219 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -33.613 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -421.253566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.253566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.253566 (E_RNA) where: Base-Base interactions energy: -295.985 where: short stacking energy: -113.033 Base-Backbone interact. energy: -0.027 local terms energy: -125.241122 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -385.260733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.260733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.260733 (E_RNA) where: Base-Base interactions energy: -281.873 where: short stacking energy: -107.181 Base-Backbone interact. energy: -0.161 local terms energy: -103.682015 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -122.649272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.649272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.649272 (E_RNA) where: Base-Base interactions energy: -43.819 where: short stacking energy: -35.039 Base-Backbone interact. energy: -0.917 local terms energy: -77.912375 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -15.050 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: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -489.378808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.378808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.378808 (E_RNA) where: Base-Base interactions energy: -349.981 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.046 local terms energy: -139.351871 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -475.926387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.926387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.926387 (E_RNA) where: Base-Base interactions energy: -331.450 where: short stacking energy: -131.227 Base-Backbone interact. energy: -0.042 local terms energy: -145.216538 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -467.355091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.355091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.355091 (E_RNA) where: Base-Base interactions energy: -332.642 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.001 local terms energy: -134.711565 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -460.807770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.807770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.807770 (E_RNA) where: Base-Base interactions energy: -324.097 where: short stacking energy: -128.650 Base-Backbone interact. energy: -0.054 local terms energy: -136.657173 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -457.555768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.555768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.555768 (E_RNA) where: Base-Base interactions energy: -328.146 where: short stacking energy: -123.833 Base-Backbone interact. energy: 1.047 local terms energy: -131.037313 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -436.260124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.260124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.260124 (E_RNA) where: Base-Base interactions energy: -313.799 where: short stacking energy: -124.414 Base-Backbone interact. energy: -0.104 local terms energy: -122.357474 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -38.682 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: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -427.929821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.929821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.929821 (E_RNA) where: Base-Base interactions energy: -307.254 where: short stacking energy: -117.917 Base-Backbone interact. energy: -0.002 local terms energy: -120.674015 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -370.425323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.425323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.425323 (E_RNA) where: Base-Base interactions energy: -259.914 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.186 local terms energy: -110.325392 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -381.286746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.286746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.286746 (E_RNA) where: Base-Base interactions energy: -266.981 where: short stacking energy: -105.206 Base-Backbone interact. energy: 0.426 local terms energy: -115.244134 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -100.026960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.026960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.026960 (E_RNA) where: Base-Base interactions energy: -39.549 where: short stacking energy: -38.743 Base-Backbone interact. energy: -0.256 local terms energy: -60.221397 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: 3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -491.428605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.428605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.428605 (E_RNA) where: Base-Base interactions energy: -355.821 where: short stacking energy: -140.219 Base-Backbone interact. energy: 0.536 local terms energy: -136.326299 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -474.822881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.822881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.822881 (E_RNA) where: Base-Base interactions energy: -338.526 where: short stacking energy: -143.985 Base-Backbone interact. energy: -0.172 local terms energy: -137.684169 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -467.471673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.471673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.471673 (E_RNA) where: Base-Base interactions energy: -335.035 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.500 local terms energy: -131.936912 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -450.642987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.642987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.642987 (E_RNA) where: Base-Base interactions energy: -318.565 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.005 local terms energy: -133.539925 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -464.501686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.501686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.501686 (E_RNA) where: Base-Base interactions energy: -323.193 where: short stacking energy: -123.738 Base-Backbone interact. energy: -0.000 local terms energy: -141.308497 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -438.725747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.725747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.725747 (E_RNA) where: Base-Base interactions energy: -310.894 where: short stacking energy: -121.594 Base-Backbone interact. energy: -0.020 local terms energy: -127.811556 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -42.527 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: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -427.287801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.287801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.287801 (E_RNA) where: Base-Base interactions energy: -309.752 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.005 local terms energy: -117.531328 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -34.132 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: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -401.622311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.622311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.622311 (E_RNA) where: Base-Base interactions energy: -296.956 where: short stacking energy: -116.022 Base-Backbone interact. energy: -0.015 local terms energy: -104.651811 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -30.177 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -409.242054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.242054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.242054 (E_RNA) where: Base-Base interactions energy: -285.690 where: short stacking energy: -114.233 Base-Backbone interact. energy: -0.090 local terms energy: -123.462615 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -35.234 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: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -110.705233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.705233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.705233 (E_RNA) where: Base-Base interactions energy: -45.660 where: short stacking energy: -38.559 Base-Backbone interact. energy: -0.690 local terms energy: -64.363683 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -9.250 flat angles P-C4'-P energy: -3.586 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -487.488734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.488734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.488734 (E_RNA) where: Base-Base interactions energy: -350.704 where: short stacking energy: -136.232 Base-Backbone interact. energy: -0.004 local terms energy: -136.780612 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -37.957 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: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -480.498723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.498723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.498723 (E_RNA) where: Base-Base interactions energy: -338.383 where: short stacking energy: -129.191 Base-Backbone interact. energy: 0.323 local terms energy: -142.438942 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -41.154 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: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -465.832312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.832312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.832312 (E_RNA) where: Base-Base interactions energy: -331.284 where: short stacking energy: -137.906 Base-Backbone interact. energy: -0.163 local terms energy: -138.538834 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -458.705404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.705404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.705404 (E_RNA) where: Base-Base interactions energy: -322.222 where: short stacking energy: -130.763 Base-Backbone interact. energy: -0.000 local terms energy: -137.174655 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -451.332006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.332006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.332006 (E_RNA) where: Base-Base interactions energy: -325.942 where: short stacking energy: -126.138 Base-Backbone interact. energy: -0.130 local terms energy: -125.260318 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -399.049883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.049883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.049883 (E_RNA) where: Base-Base interactions energy: -277.796 where: short stacking energy: -117.624 Base-Backbone interact. energy: -0.013 local terms energy: -121.240935 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -403.512593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.512593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.512593 (E_RNA) where: Base-Base interactions energy: -282.064 where: short stacking energy: -106.720 Base-Backbone interact. energy: 0.045 local terms energy: -121.493105 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -419.526660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.526660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.526660 (E_RNA) where: Base-Base interactions energy: -303.284 where: short stacking energy: -117.802 Base-Backbone interact. energy: 1.117 local terms energy: -117.359791 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -387.451670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.451670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.451670 (E_RNA) where: Base-Base interactions energy: -272.318 where: short stacking energy: -107.555 Base-Backbone interact. energy: -0.056 local terms energy: -115.077238 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -30.523 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: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -108.475327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.475327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.475327 (E_RNA) where: Base-Base interactions energy: -38.205 where: short stacking energy: -25.495 Base-Backbone interact. energy: 0.311 local terms energy: -71.890506 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -487.772301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.772301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.772301 (E_RNA) where: Base-Base interactions energy: -347.743 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.016 local terms energy: -140.013019 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -473.443323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.443323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.443323 (E_RNA) where: Base-Base interactions energy: -342.464 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.163 local terms energy: -130.816864 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -460.543160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.543160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.543160 (E_RNA) where: Base-Base interactions energy: -325.680 where: short stacking energy: -132.216 Base-Backbone interact. energy: -0.246 local terms energy: -136.978630 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -453.214049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.214049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.214049 (E_RNA) where: Base-Base interactions energy: -321.873 where: short stacking energy: -124.977 Base-Backbone interact. energy: -0.015 local terms energy: -131.325717 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -36.699 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -460.479831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.479831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.479831 (E_RNA) where: Base-Base interactions energy: -323.583 where: short stacking energy: -120.996 Base-Backbone interact. energy: -0.130 local terms energy: -136.767494 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -408.443695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.443695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.443695 (E_RNA) where: Base-Base interactions energy: -300.126 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.012 local terms energy: -108.305276 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -412.602239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.602239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.602239 (E_RNA) where: Base-Base interactions energy: -287.064 where: short stacking energy: -104.386 Base-Backbone interact. energy: -0.654 local terms energy: -124.883990 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -34.505 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -416.497607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.497607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.497607 (E_RNA) where: Base-Base interactions energy: -297.297 where: short stacking energy: -110.373 Base-Backbone interact. energy: -0.117 local terms energy: -119.083346 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -31.225 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -373.854502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.854502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.854502 (E_RNA) where: Base-Base interactions energy: -270.086 where: short stacking energy: -110.087 Base-Backbone interact. energy: 0.418 local terms energy: -104.186659 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -114.108122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.108122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.108122 (E_RNA) where: Base-Base interactions energy: -46.169 where: short stacking energy: -33.197 Base-Backbone interact. energy: -0.709 local terms energy: -68.093350 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: 1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -485.167898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.167898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.167898 (E_RNA) where: Base-Base interactions energy: -349.725 where: short stacking energy: -134.749 Base-Backbone interact. energy: -0.133 local terms energy: -135.309752 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -39.588 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: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -472.473539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.473539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.473539 (E_RNA) where: Base-Base interactions energy: -333.051 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.004 local terms energy: -139.417770 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -475.073119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.073119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.073119 (E_RNA) where: Base-Base interactions energy: -334.737 where: short stacking energy: -132.977 Base-Backbone interact. energy: -0.094 local terms energy: -140.241683 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -40.988 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -459.818672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.818672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.818672 (E_RNA) where: Base-Base interactions energy: -331.162 where: short stacking energy: -123.610 Base-Backbone interact. energy: 0.087 local terms energy: -128.742894 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -456.050183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.050183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.050183 (E_RNA) where: Base-Base interactions energy: -325.451 where: short stacking energy: -126.417 Base-Backbone interact. energy: -0.017 local terms energy: -130.581903 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -420.975540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.975540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.975540 (E_RNA) where: Base-Base interactions energy: -300.676 where: short stacking energy: -112.895 Base-Backbone interact. energy: 4.320 local terms energy: -124.619434 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -36.196 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: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -427.103455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.103455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.103455 (E_RNA) where: Base-Base interactions energy: -300.351 where: short stacking energy: -113.270 Base-Backbone interact. energy: -0.082 local terms energy: -126.671027 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -405.339301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.339301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.339301 (E_RNA) where: Base-Base interactions energy: -288.225 where: short stacking energy: -108.950 Base-Backbone interact. energy: -0.202 local terms energy: -117.147326 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -316.892565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.892565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.892565 (E_RNA) where: Base-Base interactions energy: -215.740 where: short stacking energy: -84.857 Base-Backbone interact. energy: -0.500 local terms energy: -100.652421 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -21.038 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -122.868178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.868178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.868178 (E_RNA) where: Base-Base interactions energy: -57.051 where: short stacking energy: -37.978 Base-Backbone interact. energy: 2.278 local terms energy: -68.094512 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -480.345494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.345494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.345494 (E_RNA) where: Base-Base interactions energy: -337.700 where: short stacking energy: -134.330 Base-Backbone interact. energy: -0.000 local terms energy: -142.645113 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -42.801 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -467.914464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.914464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.914464 (E_RNA) where: Base-Base interactions energy: -328.488 where: short stacking energy: -134.419 Base-Backbone interact. energy: -0.045 local terms energy: -139.381387 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -469.099203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.099203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.099203 (E_RNA) where: Base-Base interactions energy: -335.666 where: short stacking energy: -126.730 Base-Backbone interact. energy: 0.807 local terms energy: -134.240524 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -467.055561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.055561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.055561 (E_RNA) where: Base-Base interactions energy: -328.748 where: short stacking energy: -133.246 Base-Backbone interact. energy: -0.469 local terms energy: -137.839171 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -453.134143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.134143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.134143 (E_RNA) where: Base-Base interactions energy: -317.698 where: short stacking energy: -121.032 Base-Backbone interact. energy: -0.537 local terms energy: -134.898653 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -439.387176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.387176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.387176 (E_RNA) where: Base-Base interactions energy: -320.473 where: short stacking energy: -127.405 Base-Backbone interact. energy: -0.042 local terms energy: -119.319126 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -427.880034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.880034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.880034 (E_RNA) where: Base-Base interactions energy: -303.939 where: short stacking energy: -119.134 Base-Backbone interact. energy: 0.011 local terms energy: -123.951916 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -429.649161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.649161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.649161 (E_RNA) where: Base-Base interactions energy: -321.004 where: short stacking energy: -122.427 Base-Backbone interact. energy: -0.018 local terms energy: -108.626525 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -37.193 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: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -326.791878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.791878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.791878 (E_RNA) where: Base-Base interactions energy: -219.387 where: short stacking energy: -89.741 Base-Backbone interact. energy: -0.051 local terms energy: -108.026651 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -121.580019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.580019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.580019 (E_RNA) where: Base-Base interactions energy: -38.631 where: short stacking energy: -23.779 Base-Backbone interact. energy: 0.864 local terms energy: -83.812780 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -489.130377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.130377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.130377 (E_RNA) where: Base-Base interactions energy: -357.835 where: short stacking energy: -137.737 Base-Backbone interact. energy: -0.715 local terms energy: -130.580212 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -476.644444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.644444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.644444 (E_RNA) where: Base-Base interactions energy: -336.730 where: short stacking energy: -128.826 Base-Backbone interact. energy: -0.000 local terms energy: -139.914546 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -467.069426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.069426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.069426 (E_RNA) where: Base-Base interactions energy: -324.981 where: short stacking energy: -129.467 Base-Backbone interact. energy: 1.326 local terms energy: -144.968401 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -468.894095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.894095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.894095 (E_RNA) where: Base-Base interactions energy: -323.037 where: short stacking energy: -127.416 Base-Backbone interact. energy: -0.839 local terms energy: -145.018066 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -39.946 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -430.764587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.764587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.764587 (E_RNA) where: Base-Base interactions energy: -313.223 where: short stacking energy: -119.900 Base-Backbone interact. energy: -0.159 local terms energy: -117.382936 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -38.574 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: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -446.041636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.041636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.041636 (E_RNA) where: Base-Base interactions energy: -319.374 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.050 local terms energy: -126.617821 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -438.146126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.146126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.146126 (E_RNA) where: Base-Base interactions energy: -313.112 where: short stacking energy: -129.905 Base-Backbone interact. energy: -0.280 local terms energy: -124.754420 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -430.386884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.386884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.386884 (E_RNA) where: Base-Base interactions energy: -316.207 where: short stacking energy: -121.010 Base-Backbone interact. energy: -0.252 local terms energy: -113.928369 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -35.425 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -344.612957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.612957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.612957 (E_RNA) where: Base-Base interactions energy: -238.167 where: short stacking energy: -88.099 Base-Backbone interact. energy: 0.495 local terms energy: -109.046694 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -114.505153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.505153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.505153 (E_RNA) where: Base-Base interactions energy: -49.068 where: short stacking energy: -22.798 Base-Backbone interact. energy: 2.138 local terms energy: -67.575446 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: 5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -491.459375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.459375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.459375 (E_RNA) where: Base-Base interactions energy: -354.666 where: short stacking energy: -135.752 Base-Backbone interact. energy: -0.011 local terms energy: -136.782470 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -466.861499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.861499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.861499 (E_RNA) where: Base-Base interactions energy: -328.093 where: short stacking energy: -125.226 Base-Backbone interact. energy: -0.319 local terms energy: -138.448989 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -42.253 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: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -471.603720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.603720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.603720 (E_RNA) where: Base-Base interactions energy: -329.058 where: short stacking energy: -125.573 Base-Backbone interact. energy: -0.280 local terms energy: -142.265211 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -448.891340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.891340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.891340 (E_RNA) where: Base-Base interactions energy: -319.383 where: short stacking energy: -127.422 Base-Backbone interact. energy: -0.039 local terms energy: -129.559423 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -452.787924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.787924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.787924 (E_RNA) where: Base-Base interactions energy: -327.052 where: short stacking energy: -125.597 Base-Backbone interact. energy: -0.177 local terms energy: -125.559524 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -445.245304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.245304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.245304 (E_RNA) where: Base-Base interactions energy: -316.740 where: short stacking energy: -125.827 Base-Backbone interact. energy: -0.170 local terms energy: -128.334786 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -456.685035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.685035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.685035 (E_RNA) where: Base-Base interactions energy: -335.404 where: short stacking energy: -126.723 Base-Backbone interact. energy: -0.037 local terms energy: -121.244423 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -39.706 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: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -430.118824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.118824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.118824 (E_RNA) where: Base-Base interactions energy: -308.668 where: short stacking energy: -122.445 Base-Backbone interact. energy: -0.250 local terms energy: -121.207080 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -382.691811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.691811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.691811 (E_RNA) where: Base-Base interactions energy: -273.073 where: short stacking energy: -117.594 Base-Backbone interact. energy: -0.129 local terms energy: -109.489540 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -32.182 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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -116.231910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.231910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.231910 (E_RNA) where: Base-Base interactions energy: -48.924 where: short stacking energy: -36.871 Base-Backbone interact. energy: -0.761 local terms energy: -66.546744 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: 9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -489.959132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.959132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.959132 (E_RNA) where: Base-Base interactions energy: -345.459 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.015 local terms energy: -144.734260 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -472.305876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.305876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.305876 (E_RNA) where: Base-Base interactions energy: -335.077 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.144 local terms energy: -138.363887 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -471.270965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.270965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.270965 (E_RNA) where: Base-Base interactions energy: -344.353 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.080 local terms energy: -126.837880 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -39.197 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -448.810918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.810918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.810918 (E_RNA) where: Base-Base interactions energy: -325.141 where: short stacking energy: -124.711 Base-Backbone interact. energy: -0.080 local terms energy: -124.318220 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -448.157873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.157873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.157873 (E_RNA) where: Base-Base interactions energy: -320.253 where: short stacking energy: -122.474 Base-Backbone interact. energy: -0.070 local terms energy: -127.834427 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -445.511491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.511491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.511491 (E_RNA) where: Base-Base interactions energy: -321.175 where: short stacking energy: -131.627 Base-Backbone interact. energy: -0.040 local terms energy: -124.297386 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -39.664 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: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -432.397815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.397815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.397815 (E_RNA) where: Base-Base interactions energy: -300.136 where: short stacking energy: -119.752 Base-Backbone interact. energy: -0.166 local terms energy: -132.095068 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -40.327 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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -429.403967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.403967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.403967 (E_RNA) where: Base-Base interactions energy: -297.923 where: short stacking energy: -116.969 Base-Backbone interact. energy: -0.233 local terms energy: -131.247703 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -383.508138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.508138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.508138 (E_RNA) where: Base-Base interactions energy: -269.418 where: short stacking energy: -110.450 Base-Backbone interact. energy: -0.216 local terms energy: -114.122846 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -107.518291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.518291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.518291 (E_RNA) where: Base-Base interactions energy: -35.263 where: short stacking energy: -33.332 Base-Backbone interact. energy: 1.063 local terms energy: -73.318610 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -12.485 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: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -482.266387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.266387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.266387 (E_RNA) where: Base-Base interactions energy: -335.745 where: short stacking energy: -137.542 Base-Backbone interact. energy: -0.003 local terms energy: -146.877313 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -473.277673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.277673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.277673 (E_RNA) where: Base-Base interactions energy: -327.702 where: short stacking energy: -132.668 Base-Backbone interact. energy: -1.055 local terms energy: -144.520277 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -39.884 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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -470.884623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.884623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.884623 (E_RNA) where: Base-Base interactions energy: -333.358 where: short stacking energy: -136.228 Base-Backbone interact. energy: -0.001 local terms energy: -138.536271 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -469.118594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.118594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.118594 (E_RNA) where: Base-Base interactions energy: -331.968 where: short stacking energy: -132.205 Base-Backbone interact. energy: -0.276 local terms energy: -138.493822 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -441.549022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.549022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.549022 (E_RNA) where: Base-Base interactions energy: -308.487 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.046 local terms energy: -133.015902 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.017 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: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -423.329622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.329622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.329622 (E_RNA) where: Base-Base interactions energy: -297.258 where: short stacking energy: -119.747 Base-Backbone interact. energy: -0.005 local terms energy: -126.067350 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -33.761 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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -441.386185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.386185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.386185 (E_RNA) where: Base-Base interactions energy: -305.118 where: short stacking energy: -120.971 Base-Backbone interact. energy: -0.001 local terms energy: -136.267701 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -416.972095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.972095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.972095 (E_RNA) where: Base-Base interactions energy: -310.535 where: short stacking energy: -122.027 Base-Backbone interact. energy: -0.103 local terms energy: -106.333609 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -370.984623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.984623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.984623 (E_RNA) where: Base-Base interactions energy: -259.109 where: short stacking energy: -104.100 Base-Backbone interact. energy: -1.279 local terms energy: -111.120675 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -120.599578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.599578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.599578 (E_RNA) where: Base-Base interactions energy: -48.332 where: short stacking energy: -31.832 Base-Backbone interact. energy: -0.597 local terms energy: -71.670543 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: 1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -489.683582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.683582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.683582 (E_RNA) where: Base-Base interactions energy: -342.400 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.001 local terms energy: -147.282891 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -475.662344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.662344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.662344 (E_RNA) where: Base-Base interactions energy: -343.905 where: short stacking energy: -136.200 Base-Backbone interact. energy: 0.169 local terms energy: -133.274423 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -461.648935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.648935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.648935 (E_RNA) where: Base-Base interactions energy: -326.875 where: short stacking energy: -128.428 Base-Backbone interact. energy: -0.114 local terms energy: -135.267007 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -455.810634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.810634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.810634 (E_RNA) where: Base-Base interactions energy: -327.857 where: short stacking energy: -121.381 Base-Backbone interact. energy: 0.331 local terms energy: -128.284725 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -437.747210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.747210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.747210 (E_RNA) where: Base-Base interactions energy: -317.096 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.019 local terms energy: -121.822180 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -432.981330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.981330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.981330 (E_RNA) where: Base-Base interactions energy: -317.408 where: short stacking energy: -117.740 Base-Backbone interact. energy: -0.043 local terms energy: -115.961273 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -425.066113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.066113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.066113 (E_RNA) where: Base-Base interactions energy: -313.434 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.403 local terms energy: -111.229538 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -421.505919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.505919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.505919 (E_RNA) where: Base-Base interactions energy: -304.367 where: short stacking energy: -116.151 Base-Backbone interact. energy: 0.658 local terms energy: -117.797090 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -37.280 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: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -401.829890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.829890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.829890 (E_RNA) where: Base-Base interactions energy: -281.177 where: short stacking energy: -121.870 Base-Backbone interact. energy: -0.247 local terms energy: -120.423837 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -107.400434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.400434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.400434 (E_RNA) where: Base-Base interactions energy: -38.720 where: short stacking energy: -25.462 Base-Backbone interact. energy: 0.841 local terms energy: -71.525773 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: 2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -483.130135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.130135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.130135 (E_RNA) where: Base-Base interactions energy: -335.870 where: short stacking energy: -137.062 Base-Backbone interact. energy: -0.001 local terms energy: -147.259386 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -486.065049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.065049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.065049 (E_RNA) where: Base-Base interactions energy: -343.861 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.108 local terms energy: -143.725930 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -476.775481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.775481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.775481 (E_RNA) where: Base-Base interactions energy: -341.565 where: short stacking energy: -127.943 Base-Backbone interact. energy: 0.012 local terms energy: -135.236358 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -438.495761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.495761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.495761 (E_RNA) where: Base-Base interactions energy: -314.457 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.007 local terms energy: -125.003306 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -450.603982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.603982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.603982 (E_RNA) where: Base-Base interactions energy: -318.144 where: short stacking energy: -128.667 Base-Backbone interact. energy: 0.908 local terms energy: -133.367522 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -445.151374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.151374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.151374 (E_RNA) where: Base-Base interactions energy: -309.533 where: short stacking energy: -120.466 Base-Backbone interact. energy: -0.024 local terms energy: -135.594396 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -416.002515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.002515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.002515 (E_RNA) where: Base-Base interactions energy: -309.272 where: short stacking energy: -120.271 Base-Backbone interact. energy: -0.453 local terms energy: -106.276897 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -37.377 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: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -426.669983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.669983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.669983 (E_RNA) where: Base-Base interactions energy: -296.608 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.041 local terms energy: -130.258184 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -406.642637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.642637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.642637 (E_RNA) where: Base-Base interactions energy: -305.901 where: short stacking energy: -115.904 Base-Backbone interact. energy: -0.011 local terms energy: -100.730284 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -10.413 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -122.527693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.527693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.527693 (E_RNA) where: Base-Base interactions energy: -55.887 where: short stacking energy: -34.571 Base-Backbone interact. energy: -0.233 local terms energy: -68.340713 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -486.625795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.625795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.625795 (E_RNA) where: Base-Base interactions energy: -339.139 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.002 local terms energy: -147.484842 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -42.056 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -472.610014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.610014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.610014 (E_RNA) where: Base-Base interactions energy: -334.866 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.014 local terms energy: -138.021280 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -480.986947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.986947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.986947 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -134.820 Base-Backbone interact. energy: 0.050 local terms energy: -138.759376 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -41.091 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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -431.507248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.507248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.507248 (E_RNA) where: Base-Base interactions energy: -308.676 where: short stacking energy: -117.859 Base-Backbone interact. energy: 0.119 local terms energy: -123.103187 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -454.972773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.972773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.972773 (E_RNA) where: Base-Base interactions energy: -320.761 where: short stacking energy: -129.087 Base-Backbone interact. energy: -0.033 local terms energy: -134.178567 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -443.682523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.682523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.682523 (E_RNA) where: Base-Base interactions energy: -313.649 where: short stacking energy: -124.648 Base-Backbone interact. energy: -0.007 local terms energy: -130.422853 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -432.828666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.828666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.828666 (E_RNA) where: Base-Base interactions energy: -307.325 where: short stacking energy: -118.819 Base-Backbone interact. energy: -0.002 local terms energy: -125.588571 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -413.143736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.143736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.143736 (E_RNA) where: Base-Base interactions energy: -301.278 where: short stacking energy: -112.889 Base-Backbone interact. energy: -0.007 local terms energy: -111.859487 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -34.934 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -416.338772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.338772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.338772 (E_RNA) where: Base-Base interactions energy: -310.420 where: short stacking energy: -116.836 Base-Backbone interact. energy: -0.160 local terms energy: -105.758415 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -109.443818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.443818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.443818 (E_RNA) where: Base-Base interactions energy: -36.251 where: short stacking energy: -18.085 Base-Backbone interact. energy: -0.121 local terms energy: -73.072557 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: 7.102 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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -485.035124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.035124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.035124 (E_RNA) where: Base-Base interactions energy: -348.486 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.028 local terms energy: -136.520873 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -482.801300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.801300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.801300 (E_RNA) where: Base-Base interactions energy: -342.970 where: short stacking energy: -136.068 Base-Backbone interact. energy: -0.007 local terms energy: -139.824980 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -464.551631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.551631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.551631 (E_RNA) where: Base-Base interactions energy: -328.292 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.042 local terms energy: -136.259655 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -454.491177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.491177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.491177 (E_RNA) where: Base-Base interactions energy: -327.320 where: short stacking energy: -121.992 Base-Backbone interact. energy: -0.178 local terms energy: -127.026086 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -436.224183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.224183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.224183 (E_RNA) where: Base-Base interactions energy: -306.111 where: short stacking energy: -119.268 Base-Backbone interact. energy: -0.126 local terms energy: -130.343617 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -447.758378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.758378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.758378 (E_RNA) where: Base-Base interactions energy: -323.632 where: short stacking energy: -130.255 Base-Backbone interact. energy: 0.905 local terms energy: -125.031957 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -37.255 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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -446.588454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.588454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.588454 (E_RNA) where: Base-Base interactions energy: -318.140 where: short stacking energy: -121.370 Base-Backbone interact. energy: -0.006 local terms energy: -129.595818 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -398.118243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.118243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.118243 (E_RNA) where: Base-Base interactions energy: -278.957 where: short stacking energy: -103.694 Base-Backbone interact. energy: -0.091 local terms energy: -119.070114 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -419.140259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.140259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.140259 (E_RNA) where: Base-Base interactions energy: -301.113 where: short stacking energy: -116.357 Base-Backbone interact. energy: -0.843 local terms energy: -117.184429 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -33.269 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: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -109.986583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.986583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.986583 (E_RNA) where: Base-Base interactions energy: -37.696 where: short stacking energy: -32.086 Base-Backbone interact. energy: 0.646 local terms energy: -73.230055 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -480.843929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.843929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.843929 (E_RNA) where: Base-Base interactions energy: -343.350 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.003 local terms energy: -137.490581 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -45.251 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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -477.918848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.918848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.918848 (E_RNA) where: Base-Base interactions energy: -339.187 where: short stacking energy: -129.363 Base-Backbone interact. energy: -0.002 local terms energy: -138.730319 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -466.580289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.580289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.580289 (E_RNA) where: Base-Base interactions energy: -324.598 where: short stacking energy: -132.699 Base-Backbone interact. energy: -0.108 local terms energy: -141.873880 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -42.610 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: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -466.233134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.233134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.233134 (E_RNA) where: Base-Base interactions energy: -333.569 where: short stacking energy: -126.083 Base-Backbone interact. energy: 1.501 local terms energy: -134.316179 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -449.185641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.185641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.185641 (E_RNA) where: Base-Base interactions energy: -322.217 where: short stacking energy: -128.773 Base-Backbone interact. energy: -0.040 local terms energy: -126.928646 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -437.253125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.253125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.253125 (E_RNA) where: Base-Base interactions energy: -313.186 where: short stacking energy: -119.276 Base-Backbone interact. energy: -0.004 local terms energy: -124.063261 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -425.981339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.981339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.981339 (E_RNA) where: Base-Base interactions energy: -314.842 where: short stacking energy: -118.956 Base-Backbone interact. energy: -0.176 local terms energy: -111.274608 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -388.747734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.747734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.747734 (E_RNA) where: Base-Base interactions energy: -265.947 where: short stacking energy: -106.486 Base-Backbone interact. energy: -0.757 local terms energy: -122.043688 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -413.377339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.377339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.377339 (E_RNA) where: Base-Base interactions energy: -300.283 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.016 local terms energy: -113.078450 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -125.685060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.685060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.685060 (E_RNA) where: Base-Base interactions energy: -47.420 where: short stacking energy: -34.184 Base-Backbone interact. energy: 0.606 local terms energy: -78.871111 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -11.291 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: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -469.006554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.006554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.006554 (E_RNA) where: Base-Base interactions energy: -329.496 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.028 local terms energy: -139.482707 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -472.265021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.265021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.265021 (E_RNA) where: Base-Base interactions energy: -340.045 where: short stacking energy: -133.097 Base-Backbone interact. energy: 0.386 local terms energy: -133.046912 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -462.063801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.063801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.063801 (E_RNA) where: Base-Base interactions energy: -321.740 where: short stacking energy: -126.658 Base-Backbone interact. energy: -0.011 local terms energy: -140.312597 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -40.670 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -439.423255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.423255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.423255 (E_RNA) where: Base-Base interactions energy: -315.847 where: short stacking energy: -120.355 Base-Backbone interact. energy: 1.269 local terms energy: -124.845125 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -37.011 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: 417 Temperature: 1.100000 Total energy: -438.956493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.956493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.956493 (E_RNA) where: Base-Base interactions energy: -317.579 where: short stacking energy: -127.478 Base-Backbone interact. energy: -0.012 local terms energy: -121.365425 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -433.834511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.834511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.834511 (E_RNA) where: Base-Base interactions energy: -310.729 where: short stacking energy: -121.375 Base-Backbone interact. energy: -0.043 local terms energy: -123.062097 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -38.421 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -452.230614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.230614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.230614 (E_RNA) where: Base-Base interactions energy: -323.726 where: short stacking energy: -120.325 Base-Backbone interact. energy: 0.048 local terms energy: -128.552382 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -40.015 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -436.150699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.150699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.150699 (E_RNA) where: Base-Base interactions energy: -309.703 where: short stacking energy: -117.138 Base-Backbone interact. energy: -1.044 local terms energy: -125.403718 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -396.668742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.668742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.668742 (E_RNA) where: Base-Base interactions energy: -284.973 where: short stacking energy: -102.302 Base-Backbone interact. energy: -0.154 local terms energy: -113.146925 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -109.340322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.340322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.340322 (E_RNA) where: Base-Base interactions energy: -33.555 where: short stacking energy: -30.964 Base-Backbone interact. energy: 1.572 local terms energy: -77.843291 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: 1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -475.460682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.460682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.460682 (E_RNA) where: Base-Base interactions energy: -338.571 where: short stacking energy: -135.601 Base-Backbone interact. energy: -0.151 local terms energy: -136.738083 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -40.106 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -472.480144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.480144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.480144 (E_RNA) where: Base-Base interactions energy: -340.502 where: short stacking energy: -131.192 Base-Backbone interact. energy: -1.064 local terms energy: -132.020465 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -468.873871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.873871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.873871 (E_RNA) where: Base-Base interactions energy: -339.048 where: short stacking energy: -136.505 Base-Backbone interact. energy: 0.256 local terms energy: -131.164365 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -448.274599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.274599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.274599 (E_RNA) where: Base-Base interactions energy: -322.671 where: short stacking energy: -127.153 Base-Backbone interact. energy: -0.156 local terms energy: -126.039051 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -435.123111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.123111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.123111 (E_RNA) where: Base-Base interactions energy: -321.841 where: short stacking energy: -121.909 Base-Backbone interact. energy: -0.677 local terms energy: -112.604572 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -442.300864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.300864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.300864 (E_RNA) where: Base-Base interactions energy: -312.169 where: short stacking energy: -126.708 Base-Backbone interact. energy: -0.291 local terms energy: -130.142208 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -438.573770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.573770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.573770 (E_RNA) where: Base-Base interactions energy: -313.984 where: short stacking energy: -121.891 Base-Backbone interact. energy: -0.114 local terms energy: -124.475830 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -438.034462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.034462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.034462 (E_RNA) where: Base-Base interactions energy: -307.537 where: short stacking energy: -124.431 Base-Backbone interact. energy: -0.007 local terms energy: -130.490218 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -42.706 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: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -357.539350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.539350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.539350 (E_RNA) where: Base-Base interactions energy: -242.815 where: short stacking energy: -92.256 Base-Backbone interact. energy: -0.488 local terms energy: -115.766452 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -113.433458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.433458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.433458 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -16.913 Base-Backbone interact. energy: -0.869 local terms energy: -68.036050 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -480.538537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.538537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.538537 (E_RNA) where: Base-Base interactions energy: -335.003 where: short stacking energy: -132.792 Base-Backbone interact. energy: -0.173 local terms energy: -145.362204 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -473.199368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.199368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.199368 (E_RNA) where: Base-Base interactions energy: -331.136 where: short stacking energy: -132.083 Base-Backbone interact. energy: 0.941 local terms energy: -143.004388 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -44.941 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -459.171082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.171082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.171082 (E_RNA) where: Base-Base interactions energy: -322.104 where: short stacking energy: -127.934 Base-Backbone interact. energy: -0.001 local terms energy: -137.289121 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -457.151030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.151030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.151030 (E_RNA) where: Base-Base interactions energy: -325.114 where: short stacking energy: -133.023 Base-Backbone interact. energy: -0.020 local terms energy: -132.016377 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -39.171 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -426.663121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.663121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.663121 (E_RNA) where: Base-Base interactions energy: -306.761 where: short stacking energy: -114.614 Base-Backbone interact. energy: 0.212 local terms energy: -121.053470 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -434.269358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.269358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.269358 (E_RNA) where: Base-Base interactions energy: -304.367 where: short stacking energy: -119.266 Base-Backbone interact. energy: -0.005 local terms energy: -130.149733 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -429.892504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.892504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.892504 (E_RNA) where: Base-Base interactions energy: -309.594 where: short stacking energy: -117.189 Base-Backbone interact. energy: -0.001 local terms energy: -120.298201 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -35.464 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: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -421.429511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.429511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.429511 (E_RNA) where: Base-Base interactions energy: -302.627 where: short stacking energy: -120.158 Base-Backbone interact. energy: -0.083 local terms energy: -118.718953 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -36.211 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: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -353.782036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.782036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.782036 (E_RNA) where: Base-Base interactions energy: -246.854 where: short stacking energy: -97.316 Base-Backbone interact. energy: -0.042 local terms energy: -106.886337 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -156.178620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.178620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.178620 (E_RNA) where: Base-Base interactions energy: -69.744 where: short stacking energy: -31.166 Base-Backbone interact. energy: -0.244 local terms energy: -86.190720 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -473.480145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.480145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.480145 (E_RNA) where: Base-Base interactions energy: -336.279 where: short stacking energy: -135.100 Base-Backbone interact. energy: -0.165 local terms energy: -137.036635 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -479.036590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.036590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.036590 (E_RNA) where: Base-Base interactions energy: -339.456 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.004 local terms energy: -139.576765 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -42.186 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: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -455.722600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.722600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.722600 (E_RNA) where: Base-Base interactions energy: -319.401 where: short stacking energy: -122.273 Base-Backbone interact. energy: 0.381 local terms energy: -137.005949 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -438.176592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.176592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.176592 (E_RNA) where: Base-Base interactions energy: -321.737 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.249 local terms energy: -117.474166 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -456.030427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.030427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.030427 (E_RNA) where: Base-Base interactions energy: -317.956 where: short stacking energy: -123.617 Base-Backbone interact. energy: -0.001 local terms energy: -138.267678 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -448.419172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.419172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.419172 (E_RNA) where: Base-Base interactions energy: -316.119 where: short stacking energy: -120.706 Base-Backbone interact. energy: -0.642 local terms energy: -132.070289 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -432.102378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.102378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.102378 (E_RNA) where: Base-Base interactions energy: -311.828 where: short stacking energy: -124.668 Base-Backbone interact. energy: -0.722 local terms energy: -119.988704 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -433.208867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.208867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.208867 (E_RNA) where: Base-Base interactions energy: -306.951 where: short stacking energy: -120.985 Base-Backbone interact. energy: -0.280 local terms energy: -125.977867 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -33.359 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: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -402.878684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.878684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.878684 (E_RNA) where: Base-Base interactions energy: -279.277 where: short stacking energy: -109.365 Base-Backbone interact. energy: -0.025 local terms energy: -123.576558 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -34.438 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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -171.487303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.487303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.487303 (E_RNA) where: Base-Base interactions energy: -89.271 where: short stacking energy: -48.256 Base-Backbone interact. energy: 0.422 local terms energy: -82.637953 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -480.040991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.040991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.040991 (E_RNA) where: Base-Base interactions energy: -336.379 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.886 local terms energy: -142.776134 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -43.441 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -482.350191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.350191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.350191 (E_RNA) where: Base-Base interactions energy: -347.371 where: short stacking energy: -129.107 Base-Backbone interact. energy: -0.053 local terms energy: -134.925972 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -472.066582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.066582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.066582 (E_RNA) where: Base-Base interactions energy: -340.579 where: short stacking energy: -129.986 Base-Backbone interact. energy: -0.639 local terms energy: -132.242570 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -462.706261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.706261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.706261 (E_RNA) where: Base-Base interactions energy: -319.504 where: short stacking energy: -130.307 Base-Backbone interact. energy: -0.152 local terms energy: -143.049476 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -438.491314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.491314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.491314 (E_RNA) where: Base-Base interactions energy: -309.836 where: short stacking energy: -120.398 Base-Backbone interact. energy: 1.468 local terms energy: -131.216197 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -443.428116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.428116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.428116 (E_RNA) where: Base-Base interactions energy: -316.224 where: short stacking energy: -118.450 Base-Backbone interact. energy: -0.139 local terms energy: -127.327194 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -396.797912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.797912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.797912 (E_RNA) where: Base-Base interactions energy: -298.964 where: short stacking energy: -113.069 Base-Backbone interact. energy: -0.007 local terms energy: -97.826656 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -34.172 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -422.462909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.462909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.462909 (E_RNA) where: Base-Base interactions energy: -309.469 where: short stacking energy: -125.265 Base-Backbone interact. energy: 0.294 local terms energy: -113.943895 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -402.055659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.055659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.055659 (E_RNA) where: Base-Base interactions energy: -290.013 where: short stacking energy: -107.540 Base-Backbone interact. energy: 1.260 local terms energy: -113.302916 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -111.237791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.237791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.237791 (E_RNA) where: Base-Base interactions energy: -32.127 where: short stacking energy: -21.758 Base-Backbone interact. energy: 0.922 local terms energy: -80.032110 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -17.387 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -481.358673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.358673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.358673 (E_RNA) where: Base-Base interactions energy: -339.406 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.056 local terms energy: -141.896659 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -41.685 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -468.387079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.387079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.387079 (E_RNA) where: Base-Base interactions energy: -328.142 where: short stacking energy: -133.568 Base-Backbone interact. energy: -0.102 local terms energy: -140.142963 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -38.308 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -467.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.607340 (E_RNA) where: Base-Base interactions energy: -339.981 where: short stacking energy: -137.540 Base-Backbone interact. energy: -0.331 local terms energy: -127.294925 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -42.357 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: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -456.344699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.344699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.344699 (E_RNA) where: Base-Base interactions energy: -322.996 where: short stacking energy: -130.931 Base-Backbone interact. energy: -0.158 local terms energy: -133.190683 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -36.808 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: 422 Temperature: 1.100000 Total energy: -444.919717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.919717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.919717 (E_RNA) where: Base-Base interactions energy: -310.822 where: short stacking energy: -115.933 Base-Backbone interact. energy: -0.152 local terms energy: -134.154165 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -431.882293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.882293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.882293 (E_RNA) where: Base-Base interactions energy: -309.683 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.015 local terms energy: -122.332901 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -428.370548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.370548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.370548 (E_RNA) where: Base-Base interactions energy: -297.177 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.099 local terms energy: -131.095127 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -370.459491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.459491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.459491 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -103.257 Base-Backbone interact. energy: 0.016 local terms energy: -105.162720 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.107 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: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -410.951394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.951394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.951394 (E_RNA) where: Base-Base interactions energy: -294.502 where: short stacking energy: -112.610 Base-Backbone interact. energy: -0.077 local terms energy: -117.614860 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -110.100304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.100304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.100304 (E_RNA) where: Base-Base interactions energy: -47.064 where: short stacking energy: -35.081 Base-Backbone interact. energy: -0.106 local terms energy: -62.930834 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -0.873 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -483.937787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.937787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.937787 (E_RNA) where: Base-Base interactions energy: -344.765 where: short stacking energy: -129.197 Base-Backbone interact. energy: -0.069 local terms energy: -139.103186 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -474.315976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.315976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.315976 (E_RNA) where: Base-Base interactions energy: -334.559 where: short stacking energy: -125.091 Base-Backbone interact. energy: 0.005 local terms energy: -139.762555 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -40.638 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: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -473.724721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.724721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.724721 (E_RNA) where: Base-Base interactions energy: -335.535 where: short stacking energy: -127.837 Base-Backbone interact. energy: -0.707 local terms energy: -137.483291 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -442.657956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.657956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.657956 (E_RNA) where: Base-Base interactions energy: -311.284 where: short stacking energy: -122.085 Base-Backbone interact. energy: -0.228 local terms energy: -132.992498 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -459.901333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.901333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.901333 (E_RNA) where: Base-Base interactions energy: -329.338 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.217 local terms energy: -130.678323 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -444.226848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.226848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.226848 (E_RNA) where: Base-Base interactions energy: -318.618 where: short stacking energy: -122.356 Base-Backbone interact. energy: -0.014 local terms energy: -126.014712 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -433.359234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.359234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.359234 (E_RNA) where: Base-Base interactions energy: -309.283 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.009 local terms energy: -127.676901 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -442.963254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.963254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.963254 (E_RNA) where: Base-Base interactions energy: -315.350 where: short stacking energy: -120.096 Base-Backbone interact. energy: -0.127 local terms energy: -128.858616 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -387.331693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.331693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.331693 (E_RNA) where: Base-Base interactions energy: -259.027 where: short stacking energy: -97.762 Base-Backbone interact. energy: -0.019 local terms energy: -128.286089 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -30.445 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: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -125.873844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.873844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.873844 (E_RNA) where: Base-Base interactions energy: -55.408 where: short stacking energy: -28.221 Base-Backbone interact. energy: -0.646 local terms energy: -69.916865 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -11.126 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: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -486.595759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.595759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.595759 (E_RNA) where: Base-Base interactions energy: -342.262 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.032 local terms energy: -144.302048 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -476.472588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.472588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.472588 (E_RNA) where: Base-Base interactions energy: -342.624 where: short stacking energy: -127.397 Base-Backbone interact. energy: 1.152 local terms energy: -135.001040 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -476.019070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.019070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.019070 (E_RNA) where: Base-Base interactions energy: -340.231 where: short stacking energy: -136.241 Base-Backbone interact. energy: -0.033 local terms energy: -135.755012 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -452.295042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.295042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.295042 (E_RNA) where: Base-Base interactions energy: -320.373 where: short stacking energy: -130.881 Base-Backbone interact. energy: -0.649 local terms energy: -132.003851 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -446.500960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.500960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.500960 (E_RNA) where: Base-Base interactions energy: -323.055 where: short stacking energy: -127.130 Base-Backbone interact. energy: -0.011 local terms energy: -125.705159 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -450.040928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.040928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.040928 (E_RNA) where: Base-Base interactions energy: -320.158 where: short stacking energy: -125.933 Base-Backbone interact. energy: -0.099 local terms energy: -129.783841 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -40.661 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: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -426.647572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.647572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.647572 (E_RNA) where: Base-Base interactions energy: -313.488 where: short stacking energy: -116.461 Base-Backbone interact. energy: -0.031 local terms energy: -115.559847 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -398.641608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.641608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.641608 (E_RNA) where: Base-Base interactions energy: -279.541 where: short stacking energy: -103.343 Base-Backbone interact. energy: -0.033 local terms energy: -119.612028 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -358.848609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.848609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.848609 (E_RNA) where: Base-Base interactions energy: -246.339 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.205 local terms energy: -112.705922 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -131.109111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.109111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.109111 (E_RNA) where: Base-Base interactions energy: -55.751 where: short stacking energy: -42.818 Base-Backbone interact. energy: 0.855 local terms energy: -76.213176 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -482.467685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.467685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.467685 (E_RNA) where: Base-Base interactions energy: -338.728 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.001 local terms energy: -143.739264 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -481.017950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.017950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.017950 (E_RNA) where: Base-Base interactions energy: -336.261 where: short stacking energy: -135.074 Base-Backbone interact. energy: -0.022 local terms energy: -144.735409 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -41.044 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: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -467.951156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.951156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.951156 (E_RNA) where: Base-Base interactions energy: -326.306 where: short stacking energy: -135.816 Base-Backbone interact. energy: -0.001 local terms energy: -141.644562 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -41.786 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -449.961280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.961280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.961280 (E_RNA) where: Base-Base interactions energy: -310.452 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.156 local terms energy: -139.352987 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -441.094453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.094453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.094453 (E_RNA) where: Base-Base interactions energy: -307.431 where: short stacking energy: -120.776 Base-Backbone interact. energy: -0.843 local terms energy: -132.914159 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -425.323502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.323502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.323502 (E_RNA) where: Base-Base interactions energy: -314.093 where: short stacking energy: -121.970 Base-Backbone interact. energy: -0.810 local terms energy: -111.609070 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -417.716416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.716416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.716416 (E_RNA) where: Base-Base interactions energy: -294.457 where: short stacking energy: -117.501 Base-Backbone interact. energy: -0.036 local terms energy: -123.582013 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -424.516164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.516164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.516164 (E_RNA) where: Base-Base interactions energy: -312.478 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.045 local terms energy: -114.322822 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -398.121061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.121061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.121061 (E_RNA) where: Base-Base interactions energy: -294.837 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.013 local terms energy: -105.587500 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -128.972248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.972248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.972248 (E_RNA) where: Base-Base interactions energy: -52.671 where: short stacking energy: -31.813 Base-Backbone interact. energy: -0.541 local terms energy: -75.760846 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: 1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -477.998787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.998787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.998787 (E_RNA) where: Base-Base interactions energy: -334.976 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.045 local terms energy: -142.977117 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -42.824 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: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -478.231516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.231516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.231516 (E_RNA) where: Base-Base interactions energy: -332.771 where: short stacking energy: -138.657 Base-Backbone interact. energy: -0.025 local terms energy: -145.435688 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -471.030266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.030266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.030266 (E_RNA) where: Base-Base interactions energy: -331.603 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.000 local terms energy: -139.426639 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -454.685767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.685767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.685767 (E_RNA) where: Base-Base interactions energy: -327.099 where: short stacking energy: -132.380 Base-Backbone interact. energy: -0.006 local terms energy: -127.580449 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -437.819776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.819776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.819776 (E_RNA) where: Base-Base interactions energy: -321.455 where: short stacking energy: -125.640 Base-Backbone interact. energy: -0.412 local terms energy: -116.052864 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -440.796505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.796505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.796505 (E_RNA) where: Base-Base interactions energy: -314.734 where: short stacking energy: -125.380 Base-Backbone interact. energy: -0.365 local terms energy: -125.697241 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -435.146388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.146388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.146388 (E_RNA) where: Base-Base interactions energy: -311.556 where: short stacking energy: -124.598 Base-Backbone interact. energy: -0.032 local terms energy: -124.610892 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -415.037401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.037401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.037401 (E_RNA) where: Base-Base interactions energy: -296.531 where: short stacking energy: -111.792 Base-Backbone interact. energy: -0.388 local terms energy: -118.926507 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -419.042653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.042653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.042653 (E_RNA) where: Base-Base interactions energy: -304.575 where: short stacking energy: -113.522 Base-Backbone interact. energy: -0.001 local terms energy: -114.466971 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -114.551062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.551062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.551062 (E_RNA) where: Base-Base interactions energy: -48.887 where: short stacking energy: -32.830 Base-Backbone interact. energy: -0.450 local terms energy: -65.214115 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -9.083 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -484.813375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.813375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.813375 (E_RNA) where: Base-Base interactions energy: -337.946 where: short stacking energy: -135.660 Base-Backbone interact. energy: -0.002 local terms energy: -149.602191 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -474.517218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.517218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.517218 (E_RNA) where: Base-Base interactions energy: -339.035 where: short stacking energy: -140.173 Base-Backbone interact. energy: -0.001 local terms energy: -135.480594 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -41.358 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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -467.250454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.250454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.250454 (E_RNA) where: Base-Base interactions energy: -323.818 where: short stacking energy: -129.675 Base-Backbone interact. energy: -0.001 local terms energy: -143.431506 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -41.023 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -448.394014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.394014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.394014 (E_RNA) where: Base-Base interactions energy: -319.611 where: short stacking energy: -125.528 Base-Backbone interact. energy: -0.019 local terms energy: -128.764280 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -37.424 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -441.970834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.970834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.970834 (E_RNA) where: Base-Base interactions energy: -314.727 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.324 local terms energy: -126.922684 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -435.031014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.031014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.031014 (E_RNA) where: Base-Base interactions energy: -312.380 where: short stacking energy: -117.584 Base-Backbone interact. energy: -0.010 local terms energy: -123.216197 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -433.320043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.320043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.320043 (E_RNA) where: Base-Base interactions energy: -311.925 where: short stacking energy: -119.021 Base-Backbone interact. energy: -0.139 local terms energy: -121.255756 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -383.889435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.889435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.889435 (E_RNA) where: Base-Base interactions energy: -271.991 where: short stacking energy: -114.491 Base-Backbone interact. energy: -0.109 local terms energy: -111.788899 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -382.641887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.641887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.641887 (E_RNA) where: Base-Base interactions energy: -278.061 where: short stacking energy: -110.987 Base-Backbone interact. energy: -1.354 local terms energy: -105.380001 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -124.730838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.730838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.730838 (E_RNA) where: Base-Base interactions energy: -50.074 where: short stacking energy: -39.640 Base-Backbone interact. energy: 1.305 local terms energy: -75.961457 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -477.539214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.539214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.539214 (E_RNA) where: Base-Base interactions energy: -331.960 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.004 local terms energy: -145.575262 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -476.421864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.421864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.421864 (E_RNA) where: Base-Base interactions energy: -337.431 where: short stacking energy: -134.819 Base-Backbone interact. energy: -0.281 local terms energy: -138.901573 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -473.118942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.118942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.118942 (E_RNA) where: Base-Base interactions energy: -330.079 where: short stacking energy: -131.316 Base-Backbone interact. energy: -0.316 local terms energy: -142.723478 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -476.027669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.027669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.027669 (E_RNA) where: Base-Base interactions energy: -337.804 where: short stacking energy: -140.583 Base-Backbone interact. energy: -0.241 local terms energy: -138.366283 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -436.607342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.607342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.607342 (E_RNA) where: Base-Base interactions energy: -316.180 where: short stacking energy: -117.343 Base-Backbone interact. energy: 0.157 local terms energy: -122.270694 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -437.176046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.176046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.176046 (E_RNA) where: Base-Base interactions energy: -316.931 where: short stacking energy: -121.710 Base-Backbone interact. energy: -0.116 local terms energy: -123.592694 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -432.695404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.695404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.695404 (E_RNA) where: Base-Base interactions energy: -310.683 where: short stacking energy: -124.616 Base-Backbone interact. energy: -0.004 local terms energy: -122.616548 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -422.498583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.498583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.498583 (E_RNA) where: Base-Base interactions energy: -312.321 where: short stacking energy: -124.186 Base-Backbone interact. energy: -0.316 local terms energy: -109.861411 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -408.426140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.426140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.426140 (E_RNA) where: Base-Base interactions energy: -292.932 where: short stacking energy: -115.602 Base-Backbone interact. energy: -0.022 local terms energy: -115.618188 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -127.084984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.084984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.084984 (E_RNA) where: Base-Base interactions energy: -54.649 where: short stacking energy: -27.266 Base-Backbone interact. energy: 0.110 local terms energy: -72.546258 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -488.199936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.199936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.199936 (E_RNA) where: Base-Base interactions energy: -343.696 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.001 local terms energy: -144.502846 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -479.280021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.280021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.280021 (E_RNA) where: Base-Base interactions energy: -340.022 where: short stacking energy: -130.409 Base-Backbone interact. energy: 0.017 local terms energy: -139.275142 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -461.816402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.816402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.816402 (E_RNA) where: Base-Base interactions energy: -332.821 where: short stacking energy: -130.682 Base-Backbone interact. energy: -0.001 local terms energy: -129.803184 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -454.077843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.077843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.077843 (E_RNA) where: Base-Base interactions energy: -331.259 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.047 local terms energy: -123.231343 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -454.779702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.779702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.779702 (E_RNA) where: Base-Base interactions energy: -322.172 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.100 local terms energy: -132.747363 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -449.773097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.773097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.773097 (E_RNA) where: Base-Base interactions energy: -312.391 where: short stacking energy: -115.492 Base-Backbone interact. energy: -0.002 local terms energy: -137.379843 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -41.542 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: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -423.476212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.476212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.476212 (E_RNA) where: Base-Base interactions energy: -306.606 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.357 local terms energy: -117.612027 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -438.351916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.351916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.351916 (E_RNA) where: Base-Base interactions energy: -309.930 where: short stacking energy: -128.031 Base-Backbone interact. energy: -0.228 local terms energy: -128.451978 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -395.816479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.816479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.816479 (E_RNA) where: Base-Base interactions energy: -304.440 where: short stacking energy: -110.201 Base-Backbone interact. energy: 1.634 local terms energy: -93.010094 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -11.259 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -109.544208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.544208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.544208 (E_RNA) where: Base-Base interactions energy: -32.654 where: short stacking energy: -21.950 Base-Backbone interact. energy: 2.246 local terms energy: -79.136640 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: 3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -495.064357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.064357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.064357 (E_RNA) where: Base-Base interactions energy: -343.009 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.000 local terms energy: -152.055215 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -44.510 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: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -468.039651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.039651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.039651 (E_RNA) where: Base-Base interactions energy: -330.892 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.304 local terms energy: -136.844141 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -459.651071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.651071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.651071 (E_RNA) where: Base-Base interactions energy: -320.559 where: short stacking energy: -129.937 Base-Backbone interact. energy: -0.787 local terms energy: -138.304872 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -42.623 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -459.048180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.048180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.048180 (E_RNA) where: Base-Base interactions energy: -324.697 where: short stacking energy: -125.402 Base-Backbone interact. energy: -0.011 local terms energy: -134.339681 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -41.646 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -448.579387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.579387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.579387 (E_RNA) where: Base-Base interactions energy: -317.984 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.092 local terms energy: -130.650016 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -450.824943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.824943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.824943 (E_RNA) where: Base-Base interactions energy: -316.731 where: short stacking energy: -130.370 Base-Backbone interact. energy: -0.008 local terms energy: -135.780109 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -441.730119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.730119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.730119 (E_RNA) where: Base-Base interactions energy: -318.054 where: short stacking energy: -124.233 Base-Backbone interact. energy: 0.014 local terms energy: -123.689645 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -413.356061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.356061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.356061 (E_RNA) where: Base-Base interactions energy: -298.429 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.102 local terms energy: -118.000480 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -328.875414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.875414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.875414 (E_RNA) where: Base-Base interactions energy: -222.080 where: short stacking energy: -86.821 Base-Backbone interact. energy: -0.198 local terms energy: -106.597495 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -113.686868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.686868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.686868 (E_RNA) where: Base-Base interactions energy: -41.303 where: short stacking energy: -36.707 Base-Backbone interact. energy: -0.406 local terms energy: -71.977526 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -480.655151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.655151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.655151 (E_RNA) where: Base-Base interactions energy: -342.628 where: short stacking energy: -133.370 Base-Backbone interact. energy: -0.049 local terms energy: -138.377081 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -482.085103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.085103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.085103 (E_RNA) where: Base-Base interactions energy: -334.887 where: short stacking energy: -135.555 Base-Backbone interact. energy: -0.047 local terms energy: -147.150527 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -42.693 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: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -475.530708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.530708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.530708 (E_RNA) where: Base-Base interactions energy: -331.962 where: short stacking energy: -131.172 Base-Backbone interact. energy: -0.038 local terms energy: -143.530812 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -454.268011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.268011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.268011 (E_RNA) where: Base-Base interactions energy: -316.500 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.037 local terms energy: -137.833940 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -457.385593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.385593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.385593 (E_RNA) where: Base-Base interactions energy: -324.558 where: short stacking energy: -131.567 Base-Backbone interact. energy: -0.080 local terms energy: -132.747827 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -436.933734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.933734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.933734 (E_RNA) where: Base-Base interactions energy: -309.848 where: short stacking energy: -118.065 Base-Backbone interact. energy: 0.431 local terms energy: -127.516550 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -438.789818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.789818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.789818 (E_RNA) where: Base-Base interactions energy: -313.407 where: short stacking energy: -123.299 Base-Backbone interact. energy: -0.162 local terms energy: -125.221601 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -36.491 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: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -352.724369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.724369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.724369 (E_RNA) where: Base-Base interactions energy: -245.791 where: short stacking energy: -92.534 Base-Backbone interact. energy: -0.080 local terms energy: -106.945258 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -413.844159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.844159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.844159 (E_RNA) where: Base-Base interactions energy: -292.320 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.275 local terms energy: -121.797667 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -120.697431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.697431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.697431 (E_RNA) where: Base-Base interactions energy: -53.131 where: short stacking energy: -31.727 Base-Backbone interact. energy: 3.680 local terms energy: -71.246663 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: 4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -484.546672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.546672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.546672 (E_RNA) where: Base-Base interactions energy: -333.106 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.000 local terms energy: -151.765958 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -486.505686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.505686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.505686 (E_RNA) where: Base-Base interactions energy: -350.876 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.115 local terms energy: -135.698436 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -457.315261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.315261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.315261 (E_RNA) where: Base-Base interactions energy: -320.951 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.025 local terms energy: -136.338977 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -36.015 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: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -455.890903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.890903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.890903 (E_RNA) where: Base-Base interactions energy: -318.075 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.013 local terms energy: -137.802336 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -40.469 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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -450.206956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.206956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.206956 (E_RNA) where: Base-Base interactions energy: -321.180 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.001 local terms energy: -129.026455 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -458.788363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.788363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.788363 (E_RNA) where: Base-Base interactions energy: -324.704 where: short stacking energy: -130.772 Base-Backbone interact. energy: -0.156 local terms energy: -133.927767 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -42.083 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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -437.266342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.266342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.266342 (E_RNA) where: Base-Base interactions energy: -309.005 where: short stacking energy: -127.789 Base-Backbone interact. energy: -0.008 local terms energy: -128.252642 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -39.128 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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -360.044049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.044049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.044049 (E_RNA) where: Base-Base interactions energy: -259.983 where: short stacking energy: -92.311 Base-Backbone interact. energy: -0.327 local terms energy: -100.856783 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -409.508501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.508501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.508501 (E_RNA) where: Base-Base interactions energy: -297.368 where: short stacking energy: -109.386 Base-Backbone interact. energy: -0.162 local terms energy: -115.188402 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -122.492094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.492094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.492094 (E_RNA) where: Base-Base interactions energy: -47.032 where: short stacking energy: -29.167 Base-Backbone interact. energy: -0.341 local terms energy: -75.119503 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: 0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -490.189607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.189607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.189607 (E_RNA) where: Base-Base interactions energy: -346.996 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.041 local terms energy: -143.224393 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -470.538697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.538697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.538697 (E_RNA) where: Base-Base interactions energy: -330.424 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.149 local terms energy: -140.052927 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -468.841721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.841721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.841721 (E_RNA) where: Base-Base interactions energy: -336.964 where: short stacking energy: -127.448 Base-Backbone interact. energy: -0.166 local terms energy: -133.494605 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -460.058790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.058790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.058790 (E_RNA) where: Base-Base interactions energy: -327.751 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.372 local terms energy: -131.935900 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -444.705408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.705408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.705408 (E_RNA) where: Base-Base interactions energy: -314.626 where: short stacking energy: -125.347 Base-Backbone interact. energy: -0.048 local terms energy: -130.031683 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -439.286777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.286777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.286777 (E_RNA) where: Base-Base interactions energy: -313.323 where: short stacking energy: -119.947 Base-Backbone interact. energy: -0.234 local terms energy: -125.729254 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -41.022 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: 433 Temperature: 1.200000 Total energy: -423.770088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.770088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.770088 (E_RNA) where: Base-Base interactions energy: -307.262 where: short stacking energy: -122.775 Base-Backbone interact. energy: -0.100 local terms energy: -117.981277 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -384.235004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.235004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.235004 (E_RNA) where: Base-Base interactions energy: -279.019 where: short stacking energy: -105.017 Base-Backbone interact. energy: -0.456 local terms energy: -104.760195 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -31.755 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -405.904381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.904381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.904381 (E_RNA) where: Base-Base interactions energy: -286.393 where: short stacking energy: -113.403 Base-Backbone interact. energy: -0.081 local terms energy: -119.430408 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -39.003 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: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -115.378836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.378836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.378836 (E_RNA) where: Base-Base interactions energy: -45.568 where: short stacking energy: -33.503 Base-Backbone interact. energy: 0.415 local terms energy: -70.225906 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -7.870 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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -476.657479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.657479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.657479 (E_RNA) where: Base-Base interactions energy: -335.206 where: short stacking energy: -141.390 Base-Backbone interact. energy: -0.000 local terms energy: -142.162266 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -478.951049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.951049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.951049 (E_RNA) where: Base-Base interactions energy: -336.992 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.002 local terms energy: -142.031253 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -462.117735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.117735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.117735 (E_RNA) where: Base-Base interactions energy: -325.829 where: short stacking energy: -135.092 Base-Backbone interact. energy: -0.052 local terms energy: -136.237434 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -466.065771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.065771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.065771 (E_RNA) where: Base-Base interactions energy: -332.571 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.006 local terms energy: -134.001891 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -452.404824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.404824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.404824 (E_RNA) where: Base-Base interactions energy: -316.056 where: short stacking energy: -128.392 Base-Backbone interact. energy: -0.449 local terms energy: -135.900041 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -37.919 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -429.158409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.158409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.158409 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.084 local terms energy: -114.490174 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -369.805998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.805998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.805998 (E_RNA) where: Base-Base interactions energy: -250.508 where: short stacking energy: -91.234 Base-Backbone interact. energy: -0.415 local terms energy: -119.467439 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -427.481052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.481052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.481052 (E_RNA) where: Base-Base interactions energy: -306.475 where: short stacking energy: -113.544 Base-Backbone interact. energy: -0.558 local terms energy: -120.448008 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -34.599 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -422.564424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.564424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.564424 (E_RNA) where: Base-Base interactions energy: -300.263 where: short stacking energy: -113.977 Base-Backbone interact. energy: 1.403 local terms energy: -123.704224 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -37.998 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: 434 Temperature: 1.350000 Total energy: -118.451529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.451529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.451529 (E_RNA) where: Base-Base interactions energy: -40.716 where: short stacking energy: -34.289 Base-Backbone interact. energy: -0.396 local terms energy: -77.340136 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -469.226196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.226196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.226196 (E_RNA) where: Base-Base interactions energy: -332.839 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.001 local terms energy: -136.386486 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -479.046383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.046383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.046383 (E_RNA) where: Base-Base interactions energy: -341.540 where: short stacking energy: -142.682 Base-Backbone interact. energy: -0.004 local terms energy: -137.502328 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -43.625 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: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -470.721376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.721376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.721376 (E_RNA) where: Base-Base interactions energy: -337.223 where: short stacking energy: -131.500 Base-Backbone interact. energy: -0.304 local terms energy: -133.194000 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -460.798855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.798855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.798855 (E_RNA) where: Base-Base interactions energy: -325.893 where: short stacking energy: -129.615 Base-Backbone interact. energy: -0.089 local terms energy: -136.003174 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -445.345066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.345066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.345066 (E_RNA) where: Base-Base interactions energy: -313.171 where: short stacking energy: -118.332 Base-Backbone interact. energy: -0.098 local terms energy: -132.175183 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -430.665827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.665827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.665827 (E_RNA) where: Base-Base interactions energy: -315.529 where: short stacking energy: -123.286 Base-Backbone interact. energy: 2.890 local terms energy: -118.027635 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -429.005453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.005453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.005453 (E_RNA) where: Base-Base interactions energy: -313.086 where: short stacking energy: -118.510 Base-Backbone interact. energy: -0.418 local terms energy: -115.824961 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -424.440372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.440372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.440372 (E_RNA) where: Base-Base interactions energy: -302.671 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.105 local terms energy: -122.556333 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -412.787234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.787234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.787234 (E_RNA) where: Base-Base interactions energy: -302.255 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.046 local terms energy: -110.485889 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -107.823337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.823337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.823337 (E_RNA) where: Base-Base interactions energy: -33.589 where: short stacking energy: -28.991 Base-Backbone interact. energy: -1.200 local terms energy: -73.034854 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: 1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -475.181377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.181377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.181377 (E_RNA) where: Base-Base interactions energy: -332.747 where: short stacking energy: -132.385 Base-Backbone interact. energy: -0.012 local terms energy: -146.000674 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -472.400654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.400654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.400654 (E_RNA) where: Base-Base interactions energy: -332.542 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.043 local terms energy: -139.815386 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -42.077 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -479.209724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.209724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.209724 (E_RNA) where: Base-Base interactions energy: -347.424 where: short stacking energy: -133.920 Base-Backbone interact. energy: 1.924 local terms energy: -133.709746 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -39.925 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: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -469.172256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.172256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.172256 (E_RNA) where: Base-Base interactions energy: -319.376 where: short stacking energy: -127.524 Base-Backbone interact. energy: -0.293 local terms energy: -149.503176 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -439.094757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.094757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.094757 (E_RNA) where: Base-Base interactions energy: -309.328 where: short stacking energy: -121.321 Base-Backbone interact. energy: -0.009 local terms energy: -130.476594 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -442.972618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.972618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.972618 (E_RNA) where: Base-Base interactions energy: -317.505 where: short stacking energy: -123.714 Base-Backbone interact. energy: -0.401 local terms energy: -125.382414 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -418.445276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.445276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.445276 (E_RNA) where: Base-Base interactions energy: -303.538 where: short stacking energy: -118.515 Base-Backbone interact. energy: -0.287 local terms energy: -114.620114 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -36.692 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: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -390.372163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.372163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.372163 (E_RNA) where: Base-Base interactions energy: -278.447 where: short stacking energy: -103.162 Base-Backbone interact. energy: -0.009 local terms energy: -111.915499 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -10.139 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -422.290710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.290710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.290710 (E_RNA) where: Base-Base interactions energy: -302.046 where: short stacking energy: -119.526 Base-Backbone interact. energy: -0.467 local terms energy: -119.807476 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -143.535725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.535725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.535725 (E_RNA) where: Base-Base interactions energy: -64.919 where: short stacking energy: -31.214 Base-Backbone interact. energy: -0.380 local terms energy: -78.236467 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: 4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -489.748397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.748397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.748397 (E_RNA) where: Base-Base interactions energy: -350.153 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.871 local terms energy: -138.724530 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -41.375 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: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -476.850672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.850672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.850672 (E_RNA) where: Base-Base interactions energy: -329.431 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.488 local terms energy: -146.931236 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -40.875 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -464.667733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.667733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.667733 (E_RNA) where: Base-Base interactions energy: -326.531 where: short stacking energy: -130.759 Base-Backbone interact. energy: -0.015 local terms energy: -138.531291 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -448.403544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.403544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.403544 (E_RNA) where: Base-Base interactions energy: -319.761 where: short stacking energy: -130.103 Base-Backbone interact. energy: 0.155 local terms energy: -128.817159 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -451.484901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.484901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.484901 (E_RNA) where: Base-Base interactions energy: -319.516 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.217 local terms energy: -131.752584 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -436.842644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.842644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.842644 (E_RNA) where: Base-Base interactions energy: -313.840 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.002 local terms energy: -125.990479 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.990 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -403.445207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.445207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.445207 (E_RNA) where: Base-Base interactions energy: -280.527 where: short stacking energy: -106.683 Base-Backbone interact. energy: -0.143 local terms energy: -122.774616 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -406.635835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.635835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.635835 (E_RNA) where: Base-Base interactions energy: -300.516 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.061 local terms energy: -109.174541 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -377.628752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.628752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.628752 (E_RNA) where: Base-Base interactions energy: -257.700 where: short stacking energy: -96.983 Base-Backbone interact. energy: -0.762 local terms energy: -119.166477 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -32.322 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: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -124.394046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.394046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.394046 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -39.470 Base-Backbone interact. energy: -0.296 local terms energy: -84.628356 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -476.194292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.194292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.194292 (E_RNA) where: Base-Base interactions energy: -332.756 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.000 local terms energy: -143.438523 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -483.131934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.131934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.131934 (E_RNA) where: Base-Base interactions energy: -327.891 where: short stacking energy: -138.804 Base-Backbone interact. energy: -0.335 local terms energy: -154.905747 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -461.305206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.305206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.305206 (E_RNA) where: Base-Base interactions energy: -324.063 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.017 local terms energy: -139.586193 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -460.552633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.552633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.552633 (E_RNA) where: Base-Base interactions energy: -332.852 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.005 local terms energy: -127.695353 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -447.702783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.702783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.702783 (E_RNA) where: Base-Base interactions energy: -316.878 where: short stacking energy: -127.176 Base-Backbone interact. energy: -0.197 local terms energy: -130.627520 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -445.553336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.553336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.553336 (E_RNA) where: Base-Base interactions energy: -325.352 where: short stacking energy: -120.306 Base-Backbone interact. energy: -0.364 local terms energy: -119.836410 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -33.708 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: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -421.866432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.866432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.866432 (E_RNA) where: Base-Base interactions energy: -301.067 where: short stacking energy: -126.961 Base-Backbone interact. energy: -0.607 local terms energy: -120.192304 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -391.900280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.900280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.900280 (E_RNA) where: Base-Base interactions energy: -274.095 where: short stacking energy: -115.060 Base-Backbone interact. energy: -0.290 local terms energy: -118.738137 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -388.099814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.099814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.099814 (E_RNA) where: Base-Base interactions energy: -270.762 where: short stacking energy: -106.707 Base-Backbone interact. energy: -0.856 local terms energy: -116.481325 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -31.286 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: 438 Temperature: 1.350000 Total energy: -118.738763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.738763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.738763 (E_RNA) where: Base-Base interactions energy: -47.871 where: short stacking energy: -36.735 Base-Backbone interact. energy: -0.264 local terms energy: -70.603935 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -468.273582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.273582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.273582 (E_RNA) where: Base-Base interactions energy: -331.444 where: short stacking energy: -132.090 Base-Backbone interact. energy: -0.059 local terms energy: -137.539862 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -472.952569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.952569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.952569 (E_RNA) where: Base-Base interactions energy: -329.055 where: short stacking energy: -131.992 Base-Backbone interact. energy: -0.005 local terms energy: -143.892768 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -41.521 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: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -462.745116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.745116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.745116 (E_RNA) where: Base-Base interactions energy: -321.969 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.004 local terms energy: -141.706490 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -459.592260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.592260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.592260 (E_RNA) where: Base-Base interactions energy: -327.064 where: short stacking energy: -131.125 Base-Backbone interact. energy: -0.001 local terms energy: -132.526858 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -452.792873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.792873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.792873 (E_RNA) where: Base-Base interactions energy: -322.646 where: short stacking energy: -124.874 Base-Backbone interact. energy: -0.682 local terms energy: -129.465032 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -463.238212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.238212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.238212 (E_RNA) where: Base-Base interactions energy: -328.351 where: short stacking energy: -124.358 Base-Backbone interact. energy: -1.214 local terms energy: -133.672789 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -38.698 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: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -402.461772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.461772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.461772 (E_RNA) where: Base-Base interactions energy: -285.614 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.017 local terms energy: -116.831389 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -37.942 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -393.281507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.281507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.281507 (E_RNA) where: Base-Base interactions energy: -273.932 where: short stacking energy: -113.237 Base-Backbone interact. energy: -0.246 local terms energy: -119.103562 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -32.608 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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -407.782888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.782888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.782888 (E_RNA) where: Base-Base interactions energy: -292.238 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.001 local terms energy: -115.717808 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -109.760295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.760295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.760295 (E_RNA) where: Base-Base interactions energy: -39.063 where: short stacking energy: -37.137 Base-Backbone interact. energy: -0.369 local terms energy: -70.328533 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -8.454 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: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -482.221808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.221808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.221808 (E_RNA) where: Base-Base interactions energy: -337.454 where: short stacking energy: -127.035 Base-Backbone interact. energy: 0.651 local terms energy: -145.418737 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -466.140142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.140142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.140142 (E_RNA) where: Base-Base interactions energy: -331.986 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.220 local terms energy: -133.934901 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -466.784710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.784710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.784710 (E_RNA) where: Base-Base interactions energy: -330.586 where: short stacking energy: -129.280 Base-Backbone interact. energy: -0.001 local terms energy: -136.197682 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -461.925119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.925119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.925119 (E_RNA) where: Base-Base interactions energy: -332.655 where: short stacking energy: -129.642 Base-Backbone interact. energy: -0.170 local terms energy: -130.596107 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -445.552868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.552868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.552868 (E_RNA) where: Base-Base interactions energy: -319.120 where: short stacking energy: -128.037 Base-Backbone interact. energy: -0.016 local terms energy: -126.880515 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -440.495151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.495151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.495151 (E_RNA) where: Base-Base interactions energy: -315.655 where: short stacking energy: -124.084 Base-Backbone interact. energy: -0.071 local terms energy: -125.331630 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -394.912008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.912008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.912008 (E_RNA) where: Base-Base interactions energy: -285.373 where: short stacking energy: -112.116 Base-Backbone interact. energy: -0.565 local terms energy: -109.129329 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -412.627259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.627259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.627259 (E_RNA) where: Base-Base interactions energy: -283.717 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.107 local terms energy: -128.803679 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -31.426 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: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -412.389220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.389220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.389220 (E_RNA) where: Base-Base interactions energy: -295.323 where: short stacking energy: -113.709 Base-Backbone interact. energy: 0.621 local terms energy: -117.771486 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -137.665220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.665220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.665220 (E_RNA) where: Base-Base interactions energy: -54.348 where: short stacking energy: -35.892 Base-Backbone interact. energy: -0.746 local terms energy: -82.570556 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -475.278334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.278334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.278334 (E_RNA) where: Base-Base interactions energy: -332.278 where: short stacking energy: -133.857 Base-Backbone interact. energy: -0.000 local terms energy: -143.000345 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -470.139227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.139227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.139227 (E_RNA) where: Base-Base interactions energy: -330.483 where: short stacking energy: -132.835 Base-Backbone interact. energy: -0.605 local terms energy: -139.051715 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -38.847 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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -465.159179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.159179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.159179 (E_RNA) where: Base-Base interactions energy: -317.456 where: short stacking energy: -127.292 Base-Backbone interact. energy: -0.112 local terms energy: -147.590427 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -462.979987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.979987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.979987 (E_RNA) where: Base-Base interactions energy: -324.630 where: short stacking energy: -134.638 Base-Backbone interact. energy: -0.012 local terms energy: -139.018657 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -453.373458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.373458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.373458 (E_RNA) where: Base-Base interactions energy: -316.518 where: short stacking energy: -129.763 Base-Backbone interact. energy: -0.003 local terms energy: -138.734098 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -444.369407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.369407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.369407 (E_RNA) where: Base-Base interactions energy: -312.713 where: short stacking energy: -125.726 Base-Backbone interact. energy: -0.291 local terms energy: -131.365011 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -39.205 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -429.005188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.005188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.005188 (E_RNA) where: Base-Base interactions energy: -301.044 where: short stacking energy: -117.573 Base-Backbone interact. energy: -0.035 local terms energy: -127.926105 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -429.254136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.254136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.254136 (E_RNA) where: Base-Base interactions energy: -309.272 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.922 local terms energy: -119.530013 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -419.164333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.164333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.164333 (E_RNA) where: Base-Base interactions energy: -312.177 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.036 local terms energy: -106.951258 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -35.633 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: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -111.732423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.732423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.732423 (E_RNA) where: Base-Base interactions energy: -34.761 where: short stacking energy: -29.847 Base-Backbone interact. energy: 2.100 local terms energy: -79.071974 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -489.142481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.142481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142481 (E_RNA) where: Base-Base interactions energy: -343.359 where: short stacking energy: -136.823 Base-Backbone interact. energy: -0.002 local terms energy: -145.781466 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -42.282 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -477.294838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.294838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.294838 (E_RNA) where: Base-Base interactions energy: -337.330 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.003 local terms energy: -139.961928 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -41.114 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -464.700028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.700028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.700028 (E_RNA) where: Base-Base interactions energy: -324.826 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.285 local terms energy: -139.589383 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -460.407051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.407051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.407051 (E_RNA) where: Base-Base interactions energy: -322.357 where: short stacking energy: -123.168 Base-Backbone interact. energy: -0.001 local terms energy: -141.524024 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -455.645670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.645670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.645670 (E_RNA) where: Base-Base interactions energy: -321.348 where: short stacking energy: -124.588 Base-Backbone interact. energy: -0.082 local terms energy: -134.215260 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -451.002788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.002788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.002788 (E_RNA) where: Base-Base interactions energy: -322.294 where: short stacking energy: -135.948 Base-Backbone interact. energy: -0.019 local terms energy: -132.343621 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -445.242154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.242154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.242154 (E_RNA) where: Base-Base interactions energy: -306.328 where: short stacking energy: -115.248 Base-Backbone interact. energy: 0.990 local terms energy: -140.779822 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -421.322981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.322981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.322981 (E_RNA) where: Base-Base interactions energy: -291.038 where: short stacking energy: -116.286 Base-Backbone interact. energy: -0.073 local terms energy: -130.212599 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -420.295004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.295004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.295004 (E_RNA) where: Base-Base interactions energy: -313.098 where: short stacking energy: -123.250 Base-Backbone interact. energy: 0.356 local terms energy: -107.553245 where: bonds (distance) C4'-P energy: -7.414 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -40.125 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: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -122.932907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.932907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.932907 (E_RNA) where: Base-Base interactions energy: -43.875 where: short stacking energy: -37.806 Base-Backbone interact. energy: -0.422 local terms energy: -78.635295 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -487.942793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.942793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.942793 (E_RNA) where: Base-Base interactions energy: -345.826 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.303 local terms energy: -141.813060 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -472.229211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.229211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.229211 (E_RNA) where: Base-Base interactions energy: -328.593 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.223 local terms energy: -143.413281 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -41.300 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: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -466.376507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.376507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.376507 (E_RNA) where: Base-Base interactions energy: -328.519 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.023 local terms energy: -137.918305 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -450.081980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.081980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.081980 (E_RNA) where: Base-Base interactions energy: -324.387 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.053 local terms energy: -125.642638 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -446.933215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.933215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.933215 (E_RNA) where: Base-Base interactions energy: -321.488 where: short stacking energy: -125.370 Base-Backbone interact. energy: -0.002 local terms energy: -125.443113 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -37.836 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: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -448.177537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.177537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.177537 (E_RNA) where: Base-Base interactions energy: -320.248 where: short stacking energy: -127.565 Base-Backbone interact. energy: -0.055 local terms energy: -128.119743 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -423.170798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.170798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.170798 (E_RNA) where: Base-Base interactions energy: -304.526 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.072 local terms energy: -118.573480 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -420.036347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.036347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.036347 (E_RNA) where: Base-Base interactions energy: -302.506 where: short stacking energy: -115.391 Base-Backbone interact. energy: -0.106 local terms energy: -117.424168 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -36.230 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: 443 Temperature: 1.300000 Total energy: -411.822402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.822402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.822402 (E_RNA) where: Base-Base interactions energy: -295.890 where: short stacking energy: -108.310 Base-Backbone interact. energy: 1.169 local terms energy: -118.500180 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -109.095367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.095367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.095367 (E_RNA) where: Base-Base interactions energy: -37.272 where: short stacking energy: -23.368 Base-Backbone interact. energy: -0.691 local terms energy: -72.723430 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: 8.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -482.708309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.708309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.708309 (E_RNA) where: Base-Base interactions energy: -338.225 where: short stacking energy: -132.524 Base-Backbone interact. energy: -0.182 local terms energy: -144.300979 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -479.782531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.782531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.782531 (E_RNA) where: Base-Base interactions energy: -334.151 where: short stacking energy: -134.466 Base-Backbone interact. energy: -0.008 local terms energy: -145.623018 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -41.535 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: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -462.307391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.307391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.307391 (E_RNA) where: Base-Base interactions energy: -326.072 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.026 local terms energy: -138.459164 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -456.194068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.194068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.194068 (E_RNA) where: Base-Base interactions energy: -325.579 where: short stacking energy: -129.285 Base-Backbone interact. energy: -0.005 local terms energy: -131.281213 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -448.029132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.029132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.029132 (E_RNA) where: Base-Base interactions energy: -318.550 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.043 local terms energy: -129.435825 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -41.036 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -435.196151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.196151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.196151 (E_RNA) where: Base-Base interactions energy: -298.238 where: short stacking energy: -116.339 Base-Backbone interact. energy: -0.032 local terms energy: -136.926621 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -40.165 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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -449.653512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.653512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.653512 (E_RNA) where: Base-Base interactions energy: -312.059 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.188 local terms energy: -137.406468 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -421.778892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.778892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.778892 (E_RNA) where: Base-Base interactions energy: -295.627 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.334 local terms energy: -125.818524 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -37.130 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: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -431.726508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.726508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.726508 (E_RNA) where: Base-Base interactions energy: -304.754 where: short stacking energy: -116.611 Base-Backbone interact. energy: -0.016 local terms energy: -127.331075 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -125.407831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.407831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.407831 (E_RNA) where: Base-Base interactions energy: -46.824 where: short stacking energy: -38.933 Base-Backbone interact. energy: -0.459 local terms energy: -78.124140 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -10.547 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -475.562450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.562450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.562450 (E_RNA) where: Base-Base interactions energy: -335.373 where: short stacking energy: -136.953 Base-Backbone interact. energy: 1.295 local terms energy: -141.484583 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -43.356 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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -477.881102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.881102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.881102 (E_RNA) where: Base-Base interactions energy: -337.415 where: short stacking energy: -135.118 Base-Backbone interact. energy: -0.000 local terms energy: -140.466206 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -38.167 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: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -464.716542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.716542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.716542 (E_RNA) where: Base-Base interactions energy: -342.071 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.050 local terms energy: -122.595499 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -450.038528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.038528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.038528 (E_RNA) where: Base-Base interactions energy: -322.064 where: short stacking energy: -129.652 Base-Backbone interact. energy: -0.005 local terms energy: -132.170787 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -450.952568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.952568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.952568 (E_RNA) where: Base-Base interactions energy: -320.427 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.037 local terms energy: -131.765695 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -444.659980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.659980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.659980 (E_RNA) where: Base-Base interactions energy: -316.189 where: short stacking energy: -126.859 Base-Backbone interact. energy: -0.037 local terms energy: -128.499612 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -429.297789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.297789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.297789 (E_RNA) where: Base-Base interactions energy: -305.533 where: short stacking energy: -114.770 Base-Backbone interact. energy: -0.080 local terms energy: -123.685248 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -424.914681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.914681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.914681 (E_RNA) where: Base-Base interactions energy: -305.773 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.105 local terms energy: -119.037200 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -35.540 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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -411.583517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.583517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.583517 (E_RNA) where: Base-Base interactions energy: -307.871 where: short stacking energy: -118.216 Base-Backbone interact. energy: -0.121 local terms energy: -105.733477 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -121.536470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.536470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.536470 (E_RNA) where: Base-Base interactions energy: -46.521 where: short stacking energy: -40.733 Base-Backbone interact. energy: -0.493 local terms energy: -75.181656 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -487.649490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.649490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.649490 (E_RNA) where: Base-Base interactions energy: -340.733 where: short stacking energy: -129.485 Base-Backbone interact. energy: -0.553 local terms energy: -146.362908 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -38.658 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: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -466.099844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.099844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.099844 (E_RNA) where: Base-Base interactions energy: -331.490 where: short stacking energy: -128.494 Base-Backbone interact. energy: -0.189 local terms energy: -134.421091 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -39.984 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -458.577357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.577357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.577357 (E_RNA) where: Base-Base interactions energy: -325.237 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.008 local terms energy: -133.538378 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -463.457733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.457733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.457733 (E_RNA) where: Base-Base interactions energy: -325.506 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.303 local terms energy: -137.649321 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -452.661968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.661968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.661968 (E_RNA) where: Base-Base interactions energy: -325.635 where: short stacking energy: -132.414 Base-Backbone interact. energy: -0.002 local terms energy: -127.025192 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -41.227 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: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -449.821559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.821559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.821559 (E_RNA) where: Base-Base interactions energy: -321.151 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.157 local terms energy: -128.513847 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -35.715 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -449.730104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.730104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.730104 (E_RNA) where: Base-Base interactions energy: -320.999 where: short stacking energy: -119.428 Base-Backbone interact. energy: -0.149 local terms energy: -129.277088 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -395.468038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.468038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.468038 (E_RNA) where: Base-Base interactions energy: -293.101 where: short stacking energy: -110.804 Base-Backbone interact. energy: -0.181 local terms energy: -102.185776 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -421.471868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.471868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.471868 (E_RNA) where: Base-Base interactions energy: -302.933 where: short stacking energy: -118.703 Base-Backbone interact. energy: -0.134 local terms energy: -118.404802 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -106.615833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.615833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.615833 (E_RNA) where: Base-Base interactions energy: -32.417 where: short stacking energy: -30.928 Base-Backbone interact. energy: -0.837 local terms energy: -73.613762 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -6.373 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: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -476.798213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.798213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.798213 (E_RNA) where: Base-Base interactions energy: -338.363 where: short stacking energy: -127.152 Base-Backbone interact. energy: -0.281 local terms energy: -138.153970 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -40.803 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: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -468.462328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.462328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.462328 (E_RNA) where: Base-Base interactions energy: -327.226 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.191 local terms energy: -141.044556 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -40.906 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: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -461.524346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.524346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.524346 (E_RNA) where: Base-Base interactions energy: -327.456 where: short stacking energy: -128.542 Base-Backbone interact. energy: -0.519 local terms energy: -133.548716 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -458.025919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.025919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.025919 (E_RNA) where: Base-Base interactions energy: -318.965 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.286 local terms energy: -138.775004 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -39.647 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: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -455.460701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.460701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.460701 (E_RNA) where: Base-Base interactions energy: -323.900 where: short stacking energy: -133.885 Base-Backbone interact. energy: -0.006 local terms energy: -132.065270 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -443.126221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.126221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.126221 (E_RNA) where: Base-Base interactions energy: -318.683 where: short stacking energy: -118.778 Base-Backbone interact. energy: -0.247 local terms energy: -124.196215 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -38.684 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: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -434.819536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.819536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.819536 (E_RNA) where: Base-Base interactions energy: -321.890 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.189 local terms energy: -113.007505 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -423.177947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.177947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.177947 (E_RNA) where: Base-Base interactions energy: -301.550 where: short stacking energy: -124.815 Base-Backbone interact. energy: -0.149 local terms energy: -121.988699 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -416.324226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.324226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.324226 (E_RNA) where: Base-Base interactions energy: -299.025 where: short stacking energy: -116.223 Base-Backbone interact. energy: -0.119 local terms energy: -117.180305 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -126.351936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.351936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.351936 (E_RNA) where: Base-Base interactions energy: -43.510 where: short stacking energy: -38.823 Base-Backbone interact. energy: -0.277 local terms energy: -83.098669 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -487.701219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.701219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.701219 (E_RNA) where: Base-Base interactions energy: -351.159 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.082 local terms energy: -136.459579 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -41.680 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: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -474.466928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.466928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.466928 (E_RNA) where: Base-Base interactions energy: -332.812 where: short stacking energy: -136.133 Base-Backbone interact. energy: -0.001 local terms energy: -142.304003 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -468.712014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.712014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.712014 (E_RNA) where: Base-Base interactions energy: -333.143 where: short stacking energy: -129.273 Base-Backbone interact. energy: -0.103 local terms energy: -136.347682 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -453.625681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.625681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.625681 (E_RNA) where: Base-Base interactions energy: -315.664 where: short stacking energy: -121.035 Base-Backbone interact. energy: -0.084 local terms energy: -137.878415 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -453.099479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.099479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.099479 (E_RNA) where: Base-Base interactions energy: -330.228 where: short stacking energy: -137.037 Base-Backbone interact. energy: -0.040 local terms energy: -122.852385 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -448.036094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.036094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.036094 (E_RNA) where: Base-Base interactions energy: -320.111 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.002 local terms energy: -127.923219 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -39.605 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: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -441.184465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.184465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.184465 (E_RNA) where: Base-Base interactions energy: -320.209 where: short stacking energy: -124.694 Base-Backbone interact. energy: 0.729 local terms energy: -121.704097 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -435.655124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.655124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.655124 (E_RNA) where: Base-Base interactions energy: -313.851 where: short stacking energy: -117.780 Base-Backbone interact. energy: -0.460 local terms energy: -121.343670 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -39.566 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: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -403.406486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.406486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.406486 (E_RNA) where: Base-Base interactions energy: -295.570 where: short stacking energy: -117.199 Base-Backbone interact. energy: -0.087 local terms energy: -107.750268 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -115.863571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.863571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.863571 (E_RNA) where: Base-Base interactions energy: -45.847 where: short stacking energy: -28.306 Base-Backbone interact. energy: 2.294 local terms energy: -73.101034 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: 3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -481.668291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.668291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.668291 (E_RNA) where: Base-Base interactions energy: -334.958 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.043 local terms energy: -146.667494 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -42.803 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: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -470.843285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.843285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.843285 (E_RNA) where: Base-Base interactions energy: -331.918 where: short stacking energy: -133.866 Base-Backbone interact. energy: -0.214 local terms energy: -139.513977 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -454.904599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.904599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.904599 (E_RNA) where: Base-Base interactions energy: -321.406 where: short stacking energy: -119.102 Base-Backbone interact. energy: -0.799 local terms energy: -133.136840 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -454.160784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.160784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.160784 (E_RNA) where: Base-Base interactions energy: -324.324 where: short stacking energy: -126.729 Base-Backbone interact. energy: -0.003 local terms energy: -129.833391 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -439.877893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.877893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.877893 (E_RNA) where: Base-Base interactions energy: -312.059 where: short stacking energy: -113.725 Base-Backbone interact. energy: -0.219 local terms energy: -127.599735 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -38.593 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: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -440.371076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.371076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.371076 (E_RNA) where: Base-Base interactions energy: -310.150 where: short stacking energy: -123.856 Base-Backbone interact. energy: -0.001 local terms energy: -130.995734 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -448.484506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.484506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.484506 (E_RNA) where: Base-Base interactions energy: -317.561 where: short stacking energy: -117.109 Base-Backbone interact. energy: -0.103 local terms energy: -131.512235 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -431.854506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.854506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.854506 (E_RNA) where: Base-Base interactions energy: -302.356 where: short stacking energy: -116.927 Base-Backbone interact. energy: -0.773 local terms energy: -128.725514 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -412.821675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.821675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.821675 (E_RNA) where: Base-Base interactions energy: -291.580 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.169 local terms energy: -121.072784 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -34.838 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: 449 Temperature: 1.350000 Total energy: -113.520073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.520073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.520073 (E_RNA) where: Base-Base interactions energy: -43.840 where: short stacking energy: -32.669 Base-Backbone interact. energy: -0.729 local terms energy: -68.989594 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: 5.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -480.470008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.470008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.470008 (E_RNA) where: Base-Base interactions energy: -332.382 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.013 local terms energy: -148.116453 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -477.741130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.741130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.741130 (E_RNA) where: Base-Base interactions energy: -341.093 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.003 local terms energy: -136.645544 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -471.933987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.933987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.933987 (E_RNA) where: Base-Base interactions energy: -340.144 where: short stacking energy: -135.362 Base-Backbone interact. energy: -0.068 local terms energy: -131.721932 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -40.157 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: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -455.508315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.508315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.508315 (E_RNA) where: Base-Base interactions energy: -318.719 where: short stacking energy: -118.864 Base-Backbone interact. energy: 0.161 local terms energy: -136.951038 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -435.401229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.401229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.401229 (E_RNA) where: Base-Base interactions energy: -316.280 where: short stacking energy: -123.071 Base-Backbone interact. energy: -0.002 local terms energy: -121.781699 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -452.625589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.625589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.625589 (E_RNA) where: Base-Base interactions energy: -323.460 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.001 local terms energy: -129.252691 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -443.791772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.791772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.791772 (E_RNA) where: Base-Base interactions energy: -318.322 where: short stacking energy: -119.328 Base-Backbone interact. energy: 1.904 local terms energy: -127.730471 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -422.395728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.395728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.395728 (E_RNA) where: Base-Base interactions energy: -297.995 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.306 local terms energy: -124.326232 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -404.584942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.584942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.584942 (E_RNA) where: Base-Base interactions energy: -293.804 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.173 local terms energy: -110.607573 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -36.937 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: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -112.948181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.948181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.948181 (E_RNA) where: Base-Base interactions energy: -53.502 where: short stacking energy: -40.350 Base-Backbone interact. energy: -0.486 local terms energy: -58.960377 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -470.282251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.282251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.282251 (E_RNA) where: Base-Base interactions energy: -340.101 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.469 local terms energy: -130.035480 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -469.872486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.872486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.872486 (E_RNA) where: Base-Base interactions energy: -332.969 where: short stacking energy: -131.116 Base-Backbone interact. energy: -0.694 local terms energy: -136.209400 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -38.733 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: 451 Temperature: 1.000000 Total energy: -466.015666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.015666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.015666 (E_RNA) where: Base-Base interactions energy: -327.867 where: short stacking energy: -132.229 Base-Backbone interact. energy: -0.000 local terms energy: -138.148287 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -454.797302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.797302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.797302 (E_RNA) where: Base-Base interactions energy: -320.495 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.006 local terms energy: -135.007101 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -450.132030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.132030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.132030 (E_RNA) where: Base-Base interactions energy: -323.662 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.411 local terms energy: -126.058942 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -37.169 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: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -455.019543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.019543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.019543 (E_RNA) where: Base-Base interactions energy: -321.633 where: short stacking energy: -127.600 Base-Backbone interact. energy: -0.121 local terms energy: -133.782877 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -456.264943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.264943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.264943 (E_RNA) where: Base-Base interactions energy: -330.645 where: short stacking energy: -138.100 Base-Backbone interact. energy: -0.019 local terms energy: -125.753576 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -441.785941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.785941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.785941 (E_RNA) where: Base-Base interactions energy: -309.333 where: short stacking energy: -122.023 Base-Backbone interact. energy: -0.000 local terms energy: -132.452692 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -42.561 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -438.182930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.182930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.182930 (E_RNA) where: Base-Base interactions energy: -314.552 where: short stacking energy: -129.526 Base-Backbone interact. energy: -0.363 local terms energy: -123.267768 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -108.079954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.079954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.079954 (E_RNA) where: Base-Base interactions energy: -34.352 where: short stacking energy: -29.604 Base-Backbone interact. energy: -0.296 local terms energy: -73.432667 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -481.738567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.738567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.738567 (E_RNA) where: Base-Base interactions energy: -338.837 where: short stacking energy: -139.705 Base-Backbone interact. energy: -0.246 local terms energy: -142.655309 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -463.784239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.784239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.784239 (E_RNA) where: Base-Base interactions energy: -327.474 where: short stacking energy: -132.447 Base-Backbone interact. energy: -0.000 local terms energy: -136.310061 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -41.534 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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -453.746101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.746101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.746101 (E_RNA) where: Base-Base interactions energy: -319.332 where: short stacking energy: -125.371 Base-Backbone interact. energy: 0.762 local terms energy: -135.288610 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -468.302738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.302738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.302738 (E_RNA) where: Base-Base interactions energy: -332.555 where: short stacking energy: -136.827 Base-Backbone interact. energy: -0.088 local terms energy: -135.659741 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -40.631 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: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -457.249860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.249860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.249860 (E_RNA) where: Base-Base interactions energy: -324.030 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.002 local terms energy: -133.738620 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -444.635424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.635424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.635424 (E_RNA) where: Base-Base interactions energy: -307.516 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.002 local terms energy: -137.116951 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -40.379 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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -448.494555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.494555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.494555 (E_RNA) where: Base-Base interactions energy: -319.303 where: short stacking energy: -125.385 Base-Backbone interact. energy: -0.280 local terms energy: -129.335788 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -422.794536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.794536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.794536 (E_RNA) where: Base-Base interactions energy: -297.912 where: short stacking energy: -115.645 Base-Backbone interact. energy: -0.178 local terms energy: -124.703972 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -428.514176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.514176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.514176 (E_RNA) where: Base-Base interactions energy: -311.571 where: short stacking energy: -121.006 Base-Backbone interact. energy: -0.009 local terms energy: -116.933957 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -36.023 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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -108.262804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.262804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.262804 (E_RNA) where: Base-Base interactions energy: -37.821 where: short stacking energy: -33.371 Base-Backbone interact. energy: -1.065 local terms energy: -69.376757 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -10.038 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -482.549329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.549329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.549329 (E_RNA) where: Base-Base interactions energy: -339.892 where: short stacking energy: -132.164 Base-Backbone interact. energy: -0.060 local terms energy: -143.750055 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -464.980468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.980468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.980468 (E_RNA) where: Base-Base interactions energy: -327.938 where: short stacking energy: -130.651 Base-Backbone interact. energy: -0.001 local terms energy: -137.055326 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -465.755360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.755360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.755360 (E_RNA) where: Base-Base interactions energy: -330.189 where: short stacking energy: -131.672 Base-Backbone interact. energy: -0.004 local terms energy: -137.090737 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -466.857855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.857855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.857855 (E_RNA) where: Base-Base interactions energy: -329.293 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.239 local terms energy: -137.325456 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -454.885413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.885413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.885413 (E_RNA) where: Base-Base interactions energy: -317.549 where: short stacking energy: -129.348 Base-Backbone interact. energy: 0.069 local terms energy: -137.405658 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -453.519595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.519595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.519595 (E_RNA) where: Base-Base interactions energy: -325.104 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.005 local terms energy: -129.091010 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -436.349172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.349172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.349172 (E_RNA) where: Base-Base interactions energy: -299.667 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.045 local terms energy: -137.533554 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -433.536072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.536072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.536072 (E_RNA) where: Base-Base interactions energy: -310.832 where: short stacking energy: -124.052 Base-Backbone interact. energy: -0.001 local terms energy: -122.798431 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -429.057454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.057454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.057454 (E_RNA) where: Base-Base interactions energy: -305.941 where: short stacking energy: -122.282 Base-Backbone interact. energy: -1.631 local terms energy: -121.486095 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -36.948 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: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -112.166778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.166778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.166778 (E_RNA) where: Base-Base interactions energy: -30.097 where: short stacking energy: -27.088 Base-Backbone interact. energy: -0.338 local terms energy: -81.732035 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -18.787 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: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -483.370689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.370689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.370689 (E_RNA) where: Base-Base interactions energy: -342.055 where: short stacking energy: -134.798 Base-Backbone interact. energy: -0.081 local terms energy: -141.573288 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -474.023781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.023781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.023781 (E_RNA) where: Base-Base interactions energy: -334.289 where: short stacking energy: -139.992 Base-Backbone interact. energy: -0.022 local terms energy: -139.922672 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -472.979298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.979298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.979298 (E_RNA) where: Base-Base interactions energy: -328.201 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.082 local terms energy: -144.695655 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -449.256034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.256034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.256034 (E_RNA) where: Base-Base interactions energy: -322.194 where: short stacking energy: -126.824 Base-Backbone interact. energy: -0.795 local terms energy: -128.573777 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -443.073629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.073629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.073629 (E_RNA) where: Base-Base interactions energy: -315.944 where: short stacking energy: -124.817 Base-Backbone interact. energy: -0.025 local terms energy: -127.104238 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -440.412276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.412276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.412276 (E_RNA) where: Base-Base interactions energy: -306.176 where: short stacking energy: -123.021 Base-Backbone interact. energy: -0.025 local terms energy: -134.211022 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -41.384 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -430.834078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.834078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.834078 (E_RNA) where: Base-Base interactions energy: -310.715 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.135 local terms energy: -119.984491 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -421.047637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.047637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.047637 (E_RNA) where: Base-Base interactions energy: -307.464 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.058 local terms energy: -115.292152 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -404.589461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.589461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.589461 (E_RNA) where: Base-Base interactions energy: -288.879 where: short stacking energy: -112.314 Base-Backbone interact. energy: -0.306 local terms energy: -115.428733 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -114.425814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.425814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.425814 (E_RNA) where: Base-Base interactions energy: -53.047 where: short stacking energy: -41.232 Base-Backbone interact. energy: 1.212 local terms energy: -62.591368 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -2.130 tors. eta vs tors. theta energy: -0.508 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: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -480.598342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.598342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.598342 (E_RNA) where: Base-Base interactions energy: -338.711 where: short stacking energy: -133.504 Base-Backbone interact. energy: -0.059 local terms energy: -141.827767 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -473.389091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.389091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.389091 (E_RNA) where: Base-Base interactions energy: -332.608 where: short stacking energy: -135.126 Base-Backbone interact. energy: -0.006 local terms energy: -141.252993 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -466.854395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.854395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.854395 (E_RNA) where: Base-Base interactions energy: -329.824 where: short stacking energy: -131.056 Base-Backbone interact. energy: -0.019 local terms energy: -137.927234 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -459.761734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.761734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.761734 (E_RNA) where: Base-Base interactions energy: -329.821 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.001 local terms energy: -129.940112 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -41.112 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -448.688639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.688639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.688639 (E_RNA) where: Base-Base interactions energy: -318.845 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.162 local terms energy: -129.681711 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -445.828389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.828389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.828389 (E_RNA) where: Base-Base interactions energy: -313.232 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.207 local terms energy: -132.389939 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -446.322041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.322041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.322041 (E_RNA) where: Base-Base interactions energy: -307.699 where: short stacking energy: -117.103 Base-Backbone interact. energy: -0.136 local terms energy: -138.486784 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -39.070 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: 455 Temperature: 1.250000 Total energy: -431.668493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.668493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.668493 (E_RNA) where: Base-Base interactions energy: -317.125 where: short stacking energy: -123.856 Base-Backbone interact. energy: -0.055 local terms energy: -114.489054 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -36.766 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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -423.046129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.046129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.046129 (E_RNA) where: Base-Base interactions energy: -313.316 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.211 local terms energy: -112.540825 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -120.324449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.324449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.324449 (E_RNA) where: Base-Base interactions energy: -56.936 where: short stacking energy: -33.601 Base-Backbone interact. energy: 0.056 local terms energy: -63.829025 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: 3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -488.404083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.404083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.404083 (E_RNA) where: Base-Base interactions energy: -343.359 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.009 local terms energy: -145.036035 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -477.882554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.882554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.882554 (E_RNA) where: Base-Base interactions energy: -332.400 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.336 local terms energy: -145.147023 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -467.266040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.266040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.266040 (E_RNA) where: Base-Base interactions energy: -333.127 where: short stacking energy: -134.231 Base-Backbone interact. energy: -0.003 local terms energy: -136.533439 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -453.186773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.186773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.186773 (E_RNA) where: Base-Base interactions energy: -327.518 where: short stacking energy: -137.721 Base-Backbone interact. energy: -0.001 local terms energy: -125.667424 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -39.067 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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -444.768633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.768633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.768633 (E_RNA) where: Base-Base interactions energy: -313.053 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.183 local terms energy: -131.532972 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -439.708524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.708524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.708524 (E_RNA) where: Base-Base interactions energy: -309.462 where: short stacking energy: -121.713 Base-Backbone interact. energy: -0.090 local terms energy: -132.623328 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -426.234967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.234967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.234967 (E_RNA) where: Base-Base interactions energy: -302.207 where: short stacking energy: -117.815 Base-Backbone interact. energy: -1.012 local terms energy: -124.190982 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -435.305914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.305914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.305914 (E_RNA) where: Base-Base interactions energy: -303.069 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.005 local terms energy: -132.231997 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -41.331 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: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -393.369372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.369372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.369372 (E_RNA) where: Base-Base interactions energy: -273.859 where: short stacking energy: -103.752 Base-Backbone interact. energy: -0.088 local terms energy: -120.519543 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -127.027981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.027981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.027981 (E_RNA) where: Base-Base interactions energy: -59.801 where: short stacking energy: -41.437 Base-Backbone interact. energy: -0.912 local terms energy: -66.315489 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -485.689211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.689211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.689211 (E_RNA) where: Base-Base interactions energy: -342.755 where: short stacking energy: -135.943 Base-Backbone interact. energy: -0.124 local terms energy: -142.888459 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -466.924057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.924057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.924057 (E_RNA) where: Base-Base interactions energy: -329.573 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.047 local terms energy: -137.389251 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -468.280792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.280792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.280792 (E_RNA) where: Base-Base interactions energy: -329.865 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.002 local terms energy: -142.724467 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -463.009217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.009217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.009217 (E_RNA) where: Base-Base interactions energy: -329.378 where: short stacking energy: -125.026 Base-Backbone interact. energy: -0.086 local terms energy: -133.545379 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -444.653569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.653569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.653569 (E_RNA) where: Base-Base interactions energy: -312.881 where: short stacking energy: -122.549 Base-Backbone interact. energy: -0.127 local terms energy: -131.645407 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -430.764275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.764275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.764275 (E_RNA) where: Base-Base interactions energy: -311.150 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.148 local terms energy: -119.972852 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -439.523958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.523958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.523958 (E_RNA) where: Base-Base interactions energy: -331.583 where: short stacking energy: -126.985 Base-Backbone interact. energy: -0.260 local terms energy: -109.567563 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -429.038347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.038347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.038347 (E_RNA) where: Base-Base interactions energy: -305.780 where: short stacking energy: -125.293 Base-Backbone interact. energy: -0.105 local terms energy: -123.153175 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -376.995324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.995324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.995324 (E_RNA) where: Base-Base interactions energy: -276.129 where: short stacking energy: -105.047 Base-Backbone interact. energy: -1.086 local terms energy: -99.781063 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -110.994889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.994889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.994889 (E_RNA) where: Base-Base interactions energy: -45.192 where: short stacking energy: -35.292 Base-Backbone interact. energy: -0.871 local terms energy: -64.958855 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -470.356400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.356400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.356400 (E_RNA) where: Base-Base interactions energy: -331.613 where: short stacking energy: -127.183 Base-Backbone interact. energy: -0.332 local terms energy: -139.665992 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -474.754155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.754155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.754155 (E_RNA) where: Base-Base interactions energy: -332.559 where: short stacking energy: -133.280 Base-Backbone interact. energy: -0.002 local terms energy: -143.459526 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -468.406712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.406712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.406712 (E_RNA) where: Base-Base interactions energy: -326.070 where: short stacking energy: -131.188 Base-Backbone interact. energy: -0.000 local terms energy: -142.806834 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -454.429856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.429856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.429856 (E_RNA) where: Base-Base interactions energy: -316.046 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.022 local terms energy: -138.362124 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -42.123 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: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -445.004586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.004586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.004586 (E_RNA) where: Base-Base interactions energy: -321.140 where: short stacking energy: -128.020 Base-Backbone interact. energy: -0.000 local terms energy: -123.864474 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -447.747250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.747250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.747250 (E_RNA) where: Base-Base interactions energy: -317.518 where: short stacking energy: -123.047 Base-Backbone interact. energy: 0.028 local terms energy: -130.257498 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -39.686 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -428.671165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.671165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.671165 (E_RNA) where: Base-Base interactions energy: -317.635 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.106 local terms energy: -111.790974 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -438.014624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.014624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.014624 (E_RNA) where: Base-Base interactions energy: -316.026 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.073 local terms energy: -122.864011 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -384.408645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.408645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.408645 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.002 local terms energy: -114.626121 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -108.918306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.918306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.918306 (E_RNA) where: Base-Base interactions energy: -42.889 where: short stacking energy: -41.107 Base-Backbone interact. energy: 1.549 local terms energy: -67.577852 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -14.608 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: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -473.489699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.489699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.489699 (E_RNA) where: Base-Base interactions energy: -327.739 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.540 local terms energy: -145.210909 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -40.838 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: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -463.365742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.365742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.365742 (E_RNA) where: Base-Base interactions energy: -340.939 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.164 local terms energy: -122.262870 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -464.664710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.664710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.664710 (E_RNA) where: Base-Base interactions energy: -321.893 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.345 local terms energy: -144.147466 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -442.049846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.049846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.049846 (E_RNA) where: Base-Base interactions energy: -325.612 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.152 local terms energy: -116.285785 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -449.459053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.459053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.459053 (E_RNA) where: Base-Base interactions energy: -314.183 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.041 local terms energy: -135.235387 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -434.899062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.899062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.899062 (E_RNA) where: Base-Base interactions energy: -309.753 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.311 local terms energy: -124.834644 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -35.916 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: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -438.605162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.605162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.605162 (E_RNA) where: Base-Base interactions energy: -319.576 where: short stacking energy: -120.876 Base-Backbone interact. energy: -0.593 local terms energy: -118.435989 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -372.534651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.534651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.534651 (E_RNA) where: Base-Base interactions energy: -253.785 where: short stacking energy: -89.102 Base-Backbone interact. energy: -0.421 local terms energy: -118.329013 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -408.134905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.134905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.134905 (E_RNA) where: Base-Base interactions energy: -307.712 where: short stacking energy: -120.445 Base-Backbone interact. energy: -0.012 local terms energy: -100.590749 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -137.362994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.362994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.362994 (E_RNA) where: Base-Base interactions energy: -63.601 where: short stacking energy: -39.728 Base-Backbone interact. energy: -0.816 local terms energy: -72.946280 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -18.461 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: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -476.975431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.975431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.975431 (E_RNA) where: Base-Base interactions energy: -332.124 where: short stacking energy: -137.190 Base-Backbone interact. energy: -0.003 local terms energy: -146.427011 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -472.425505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.425505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.425505 (E_RNA) where: Base-Base interactions energy: -330.625 where: short stacking energy: -133.636 Base-Backbone interact. energy: -0.001 local terms energy: -141.799987 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -464.577348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.577348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.577348 (E_RNA) where: Base-Base interactions energy: -332.593 where: short stacking energy: -133.699 Base-Backbone interact. energy: 0.710 local terms energy: -132.694050 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -42.198 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: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -452.430578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.430578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.430578 (E_RNA) where: Base-Base interactions energy: -322.431 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.065 local terms energy: -130.335964 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -439.352106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.352106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.352106 (E_RNA) where: Base-Base interactions energy: -309.854 where: short stacking energy: -118.996 Base-Backbone interact. energy: -0.004 local terms energy: -129.494269 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -38.703 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: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -450.068090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.068090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.068090 (E_RNA) where: Base-Base interactions energy: -318.915 where: short stacking energy: -126.435 Base-Backbone interact. energy: -0.047 local terms energy: -134.055954 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -415.614502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.614502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.614502 (E_RNA) where: Base-Base interactions energy: -300.101 where: short stacking energy: -122.315 Base-Backbone interact. energy: 1.058 local terms energy: -121.733726 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -404.231960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.231960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.231960 (E_RNA) where: Base-Base interactions energy: -288.446 where: short stacking energy: -114.621 Base-Backbone interact. energy: -0.779 local terms energy: -115.007586 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -34.737 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: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -397.955095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.955095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.955095 (E_RNA) where: Base-Base interactions energy: -286.195 where: short stacking energy: -113.759 Base-Backbone interact. energy: -0.092 local terms energy: -111.806841 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -114.144034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.144034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.144034 (E_RNA) where: Base-Base interactions energy: -39.220 where: short stacking energy: -29.298 Base-Backbone interact. energy: -1.103 local terms energy: -73.820746 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -484.113823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.113823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.113823 (E_RNA) where: Base-Base interactions energy: -344.481 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.136 local terms energy: -139.496556 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -479.801799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.801799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.801799 (E_RNA) where: Base-Base interactions energy: -341.241 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.133 local terms energy: -138.427787 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -459.632852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.632852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.632852 (E_RNA) where: Base-Base interactions energy: -317.245 where: short stacking energy: -121.204 Base-Backbone interact. energy: -0.007 local terms energy: -142.380974 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -454.608941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.608941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.608941 (E_RNA) where: Base-Base interactions energy: -323.738 where: short stacking energy: -130.563 Base-Backbone interact. energy: -0.002 local terms energy: -130.869211 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -39.864 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -454.308956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.308956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.308956 (E_RNA) where: Base-Base interactions energy: -321.751 where: short stacking energy: -127.448 Base-Backbone interact. energy: -0.013 local terms energy: -132.544222 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -39.057 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: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -431.262155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.262155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.262155 (E_RNA) where: Base-Base interactions energy: -305.113 where: short stacking energy: -112.423 Base-Backbone interact. energy: -0.001 local terms energy: -128.389070 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -437.134927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.134927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.134927 (E_RNA) where: Base-Base interactions energy: -312.294 where: short stacking energy: -126.286 Base-Backbone interact. energy: -0.138 local terms energy: -125.761189 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -389.417595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.417595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.417595 (E_RNA) where: Base-Base interactions energy: -272.353 where: short stacking energy: -106.517 Base-Backbone interact. energy: 0.290 local terms energy: -119.447234 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -378.616553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.616553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.616553 (E_RNA) where: Base-Base interactions energy: -269.398 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.657 local terms energy: -108.561900 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -29.316 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -110.773839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.773839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.773839 (E_RNA) where: Base-Base interactions energy: -38.627 where: short stacking energy: -19.357 Base-Backbone interact. energy: 0.191 local terms energy: -72.337689 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: 3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -483.186015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.186015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.186015 (E_RNA) where: Base-Base interactions energy: -338.264 where: short stacking energy: -134.223 Base-Backbone interact. energy: -0.176 local terms energy: -144.746259 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -467.086073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.086073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.086073 (E_RNA) where: Base-Base interactions energy: -330.679 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.042 local terms energy: -137.339943 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -452.080445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.080445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.080445 (E_RNA) where: Base-Base interactions energy: -325.223 where: short stacking energy: -130.820 Base-Backbone interact. energy: -0.014 local terms energy: -126.844036 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -452.162618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.162618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.162618 (E_RNA) where: Base-Base interactions energy: -317.424 where: short stacking energy: -124.581 Base-Backbone interact. energy: -0.042 local terms energy: -134.696899 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -36.846 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: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -454.289100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.289100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.289100 (E_RNA) where: Base-Base interactions energy: -329.297 where: short stacking energy: -129.743 Base-Backbone interact. energy: -0.431 local terms energy: -124.963737 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -438.822901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.822901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.822901 (E_RNA) where: Base-Base interactions energy: -312.077 where: short stacking energy: -126.446 Base-Backbone interact. energy: -0.128 local terms energy: -126.618258 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -40.056 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: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -391.189943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.189943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.189943 (E_RNA) where: Base-Base interactions energy: -275.762 where: short stacking energy: -110.730 Base-Backbone interact. energy: -0.070 local terms energy: -115.692606 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -422.196114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.196114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.196114 (E_RNA) where: Base-Base interactions energy: -304.492 where: short stacking energy: -112.793 Base-Backbone interact. energy: -0.361 local terms energy: -117.480094 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -354.966762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.966762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.966762 (E_RNA) where: Base-Base interactions energy: -254.479 where: short stacking energy: -92.753 Base-Backbone interact. energy: 0.864 local terms energy: -101.351784 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -110.018386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.018386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.018386 (E_RNA) where: Base-Base interactions energy: -44.873 where: short stacking energy: -28.021 Base-Backbone interact. energy: -1.920 local terms energy: -63.225153 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: 6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -479.573103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.573103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.573103 (E_RNA) where: Base-Base interactions energy: -334.819 where: short stacking energy: -131.685 Base-Backbone interact. energy: -0.289 local terms energy: -144.464380 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -475.522990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522990 (E_RNA) where: Base-Base interactions energy: -342.599 where: short stacking energy: -138.238 Base-Backbone interact. energy: -0.887 local terms energy: -133.160337 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -462.647120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.647120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.647120 (E_RNA) where: Base-Base interactions energy: -328.169 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.138 local terms energy: -134.339956 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -40.546 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: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -464.551527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.551527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.551527 (E_RNA) where: Base-Base interactions energy: -320.446 where: short stacking energy: -124.298 Base-Backbone interact. energy: -0.122 local terms energy: -143.983651 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -41.968 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: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -447.825551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.825551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.825551 (E_RNA) where: Base-Base interactions energy: -318.192 where: short stacking energy: -125.152 Base-Backbone interact. energy: -0.112 local terms energy: -129.521592 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -443.119470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.119470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.119470 (E_RNA) where: Base-Base interactions energy: -307.469 where: short stacking energy: -115.890 Base-Backbone interact. energy: -0.143 local terms energy: -135.507288 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -425.894191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.894191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.894191 (E_RNA) where: Base-Base interactions energy: -298.885 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.312 local terms energy: -127.018680 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -424.802686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.802686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.802686 (E_RNA) where: Base-Base interactions energy: -302.437 where: short stacking energy: -127.050 Base-Backbone interact. energy: -0.013 local terms energy: -122.352300 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -362.557513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.557513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.557513 (E_RNA) where: Base-Base interactions energy: -257.045 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.062 local terms energy: -105.450920 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -110.544734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.544734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.544734 (E_RNA) where: Base-Base interactions energy: -37.418 where: short stacking energy: -25.691 Base-Backbone interact. energy: -0.659 local terms energy: -72.467499 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: 2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -482.976050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.976050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.976050 (E_RNA) where: Base-Base interactions energy: -345.540 where: short stacking energy: -126.725 Base-Backbone interact. energy: -0.196 local terms energy: -137.240332 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -475.098458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.098458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.098458 (E_RNA) where: Base-Base interactions energy: -336.779 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.017 local terms energy: -138.301929 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -37.787 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: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -470.885547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.885547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.885547 (E_RNA) where: Base-Base interactions energy: -329.928 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.002 local terms energy: -140.954805 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -44.512 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: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -458.459717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.459717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.459717 (E_RNA) where: Base-Base interactions energy: -320.859 where: short stacking energy: -132.001 Base-Backbone interact. energy: -0.127 local terms energy: -138.491645 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -444.636242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.636242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.636242 (E_RNA) where: Base-Base interactions energy: -320.344 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.002 local terms energy: -124.745931 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -438.013499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.013499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.013499 (E_RNA) where: Base-Base interactions energy: -308.748 where: short stacking energy: -114.567 Base-Backbone interact. energy: -0.023 local terms energy: -129.242953 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -36.472 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: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -432.616715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.616715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.616715 (E_RNA) where: Base-Base interactions energy: -311.125 where: short stacking energy: -125.580 Base-Backbone interact. energy: 0.254 local terms energy: -121.745823 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -35.968 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: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -431.884626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.884626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.884626 (E_RNA) where: Base-Base interactions energy: -312.298 where: short stacking energy: -122.676 Base-Backbone interact. energy: -0.039 local terms energy: -119.547486 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -37.413 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: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -387.799542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.799542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.799542 (E_RNA) where: Base-Base interactions energy: -276.185 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.014 local terms energy: -111.600426 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -115.528034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.528034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.528034 (E_RNA) where: Base-Base interactions energy: -57.262 where: short stacking energy: -27.429 Base-Backbone interact. energy: 1.902 local terms energy: -60.167719 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: 6.349 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: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -500.136950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.136950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.136950 (E_RNA) where: Base-Base interactions energy: -353.926 where: short stacking energy: -134.269 Base-Backbone interact. energy: -0.032 local terms energy: -146.848088 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -483.458817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.458817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.458817 (E_RNA) where: Base-Base interactions energy: -346.845 where: short stacking energy: -132.925 Base-Backbone interact. energy: -0.043 local terms energy: -136.570601 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -38.778 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: 465 Temperature: 1.000000 Total energy: -473.922705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.922705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.922705 (E_RNA) where: Base-Base interactions energy: -333.050 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.004 local terms energy: -140.868619 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -454.100703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.100703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.100703 (E_RNA) where: Base-Base interactions energy: -326.168 where: short stacking energy: -127.672 Base-Backbone interact. energy: 0.237 local terms energy: -129.288864 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -447.058228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.058228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.058228 (E_RNA) where: Base-Base interactions energy: -313.461 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.004 local terms energy: -133.592672 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -430.514610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.514610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.514610 (E_RNA) where: Base-Base interactions energy: -305.312 where: short stacking energy: -105.291 Base-Backbone interact. energy: -0.437 local terms energy: -124.765933 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -437.306071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.306071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.306071 (E_RNA) where: Base-Base interactions energy: -303.628 where: short stacking energy: -122.648 Base-Backbone interact. energy: -0.175 local terms energy: -134.291584 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -434.875112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.875112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.875112 (E_RNA) where: Base-Base interactions energy: -314.958 where: short stacking energy: -130.945 Base-Backbone interact. energy: 1.431 local terms energy: -121.347566 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -388.521071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.521071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.521071 (E_RNA) where: Base-Base interactions energy: -272.122 where: short stacking energy: -110.370 Base-Backbone interact. energy: 0.501 local terms energy: -116.899741 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -30.535 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: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -113.821656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.821656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.821656 (E_RNA) where: Base-Base interactions energy: -31.582 where: short stacking energy: -20.694 Base-Backbone interact. energy: -1.089 local terms energy: -81.150776 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: 1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -482.435225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.435225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.435225 (E_RNA) where: Base-Base interactions energy: -343.760 where: short stacking energy: -128.742 Base-Backbone interact. energy: -0.240 local terms energy: -138.435388 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -471.625814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.625814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.625814 (E_RNA) where: Base-Base interactions energy: -342.473 where: short stacking energy: -128.221 Base-Backbone interact. energy: -0.119 local terms energy: -129.033909 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -479.495900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.495900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.495900 (E_RNA) where: Base-Base interactions energy: -335.820 where: short stacking energy: -138.399 Base-Backbone interact. energy: -0.000 local terms energy: -143.675133 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -470.851652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.851652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.851652 (E_RNA) where: Base-Base interactions energy: -332.210 where: short stacking energy: -137.784 Base-Backbone interact. energy: -0.615 local terms energy: -138.061849 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -455.210855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.210855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.210855 (E_RNA) where: Base-Base interactions energy: -322.866 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.197 local terms energy: -132.200740 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -434.830426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.830426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.830426 (E_RNA) where: Base-Base interactions energy: -317.666 where: short stacking energy: -124.850 Base-Backbone interact. energy: -0.011 local terms energy: -119.596645 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -444.664183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.664183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.664183 (E_RNA) where: Base-Base interactions energy: -319.254 where: short stacking energy: -128.644 Base-Backbone interact. energy: -0.097 local terms energy: -125.313588 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -416.696166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.696166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.696166 (E_RNA) where: Base-Base interactions energy: -305.378 where: short stacking energy: -119.784 Base-Backbone interact. energy: -0.165 local terms energy: -111.153302 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -366.551861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.551861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.551861 (E_RNA) where: Base-Base interactions energy: -258.255 where: short stacking energy: -97.258 Base-Backbone interact. energy: -0.290 local terms energy: -108.006511 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -102.537071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.537071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.537071 (E_RNA) where: Base-Base interactions energy: -41.940 where: short stacking energy: -26.156 Base-Backbone interact. energy: -0.401 local terms energy: -60.196776 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -10.984 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: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -485.377121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.377121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.377121 (E_RNA) where: Base-Base interactions energy: -338.076 where: short stacking energy: -126.110 Base-Backbone interact. energy: -0.147 local terms energy: -147.153979 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -487.591158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.591158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.591158 (E_RNA) where: Base-Base interactions energy: -345.468 where: short stacking energy: -141.259 Base-Backbone interact. energy: -0.008 local terms energy: -142.114919 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -43.837 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -471.796414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.796414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.796414 (E_RNA) where: Base-Base interactions energy: -335.503 where: short stacking energy: -126.666 Base-Backbone interact. energy: -1.558 local terms energy: -134.735481 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -37.902 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: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -460.741707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.741707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.741707 (E_RNA) where: Base-Base interactions energy: -315.377 where: short stacking energy: -127.162 Base-Backbone interact. energy: -0.001 local terms energy: -145.901479 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -456.372247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.372247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.372247 (E_RNA) where: Base-Base interactions energy: -335.493 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.012 local terms energy: -120.866817 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -446.378603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.378603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.378603 (E_RNA) where: Base-Base interactions energy: -325.892 where: short stacking energy: -129.215 Base-Backbone interact. energy: -0.217 local terms energy: -120.269994 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -428.825200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.825200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.825200 (E_RNA) where: Base-Base interactions energy: -305.869 where: short stacking energy: -126.367 Base-Backbone interact. energy: -0.187 local terms energy: -122.768703 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -419.574147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.574147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.574147 (E_RNA) where: Base-Base interactions energy: -306.626 where: short stacking energy: -119.062 Base-Backbone interact. energy: -0.207 local terms energy: -112.740827 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -32.741 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: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -360.241944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.241944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.241944 (E_RNA) where: Base-Base interactions energy: -263.505 where: short stacking energy: -102.518 Base-Backbone interact. energy: 0.588 local terms energy: -97.324463 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -28.517 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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -111.258029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.258029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.258029 (E_RNA) where: Base-Base interactions energy: -53.392 where: short stacking energy: -33.484 Base-Backbone interact. energy: -0.465 local terms energy: -57.400321 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -14.387 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: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -483.882545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.882545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.882545 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.003 local terms energy: -142.610172 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -464.894405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.894405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.894405 (E_RNA) where: Base-Base interactions energy: -330.082 where: short stacking energy: -135.694 Base-Backbone interact. energy: -0.001 local terms energy: -134.811769 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -41.381 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: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -464.610563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.610563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.610563 (E_RNA) where: Base-Base interactions energy: -331.839 where: short stacking energy: -133.748 Base-Backbone interact. energy: -0.000 local terms energy: -132.771106 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -463.637500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.637500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.637500 (E_RNA) where: Base-Base interactions energy: -325.774 where: short stacking energy: -128.613 Base-Backbone interact. energy: 0.656 local terms energy: -138.565167 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -462.223134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.223134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.223134 (E_RNA) where: Base-Base interactions energy: -333.384 where: short stacking energy: -127.538 Base-Backbone interact. energy: -0.482 local terms energy: -129.942645 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -439.967787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.967787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.967787 (E_RNA) where: Base-Base interactions energy: -315.698 where: short stacking energy: -118.551 Base-Backbone interact. energy: -0.051 local terms energy: -124.219008 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -37.533 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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -437.059241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.059241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.059241 (E_RNA) where: Base-Base interactions energy: -311.793 where: short stacking energy: -113.162 Base-Backbone interact. energy: -2.651 local terms energy: -122.905286 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -417.243314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.243314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.243314 (E_RNA) where: Base-Base interactions energy: -302.754 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.044 local terms energy: -114.445077 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -378.730893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.730893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.730893 (E_RNA) where: Base-Base interactions energy: -252.156 where: short stacking energy: -95.351 Base-Backbone interact. energy: -0.036 local terms energy: -126.539013 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -31.219 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: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -106.321700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.321700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.321700 (E_RNA) where: Base-Base interactions energy: -31.798 where: short stacking energy: -23.378 Base-Backbone interact. energy: 0.262 local terms energy: -74.786003 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -12.549 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: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -490.372262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.372262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.372262 (E_RNA) where: Base-Base interactions energy: -346.613 where: short stacking energy: -147.389 Base-Backbone interact. energy: -0.001 local terms energy: -143.758314 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -45.544 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: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -471.817200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.817200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.817200 (E_RNA) where: Base-Base interactions energy: -333.183 where: short stacking energy: -124.084 Base-Backbone interact. energy: -0.013 local terms energy: -138.621290 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -461.109183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.109183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.109183 (E_RNA) where: Base-Base interactions energy: -328.202 where: short stacking energy: -134.919 Base-Backbone interact. energy: -0.001 local terms energy: -132.906470 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -469.169277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.169277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.169277 (E_RNA) where: Base-Base interactions energy: -338.563 where: short stacking energy: -136.236 Base-Backbone interact. energy: -0.003 local terms energy: -130.924933 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -455.121736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.121736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.121736 (E_RNA) where: Base-Base interactions energy: -330.572 where: short stacking energy: -126.131 Base-Backbone interact. energy: -0.145 local terms energy: -124.405249 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -37.017 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: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -436.026158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.026158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.026158 (E_RNA) where: Base-Base interactions energy: -309.521 where: short stacking energy: -120.705 Base-Backbone interact. energy: -0.318 local terms energy: -127.683979 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -434.793454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.793454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.793454 (E_RNA) where: Base-Base interactions energy: -318.447 where: short stacking energy: -128.608 Base-Backbone interact. energy: -0.782 local terms energy: -115.563607 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -390.761271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.761271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.761271 (E_RNA) where: Base-Base interactions energy: -282.278 where: short stacking energy: -106.985 Base-Backbone interact. energy: -0.013 local terms energy: -108.470620 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -395.120428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.120428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.120428 (E_RNA) where: Base-Base interactions energy: -280.711 where: short stacking energy: -116.820 Base-Backbone interact. energy: 0.012 local terms energy: -114.421660 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -138.954019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.954019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.954019 (E_RNA) where: Base-Base interactions energy: -73.500 where: short stacking energy: -40.860 Base-Backbone interact. energy: -0.625 local terms energy: -65.372322 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -6.444 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: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -478.256453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.256453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.256453 (E_RNA) where: Base-Base interactions energy: -343.490 where: short stacking energy: -130.801 Base-Backbone interact. energy: -0.380 local terms energy: -134.386078 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -475.125435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.125435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.125435 (E_RNA) where: Base-Base interactions energy: -336.501 where: short stacking energy: -133.215 Base-Backbone interact. energy: -0.003 local terms energy: -138.621921 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -42.670 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: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -460.343774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.343774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.343774 (E_RNA) where: Base-Base interactions energy: -324.008 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.268 local terms energy: -137.265611 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -444.864813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.864813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.864813 (E_RNA) where: Base-Base interactions energy: -311.352 where: short stacking energy: -120.012 Base-Backbone interact. energy: -0.004 local terms energy: -133.508713 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -444.961717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.961717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.961717 (E_RNA) where: Base-Base interactions energy: -316.309 where: short stacking energy: -127.035 Base-Backbone interact. energy: -0.004 local terms energy: -128.648381 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -42.339 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: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -446.831618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.831618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.831618 (E_RNA) where: Base-Base interactions energy: -314.439 where: short stacking energy: -128.927 Base-Backbone interact. energy: 0.094 local terms energy: -132.486727 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -434.805741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.805741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.805741 (E_RNA) where: Base-Base interactions energy: -317.324 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.010 local terms energy: -118.682519 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -357.293668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.293668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.293668 (E_RNA) where: Base-Base interactions energy: -250.127 where: short stacking energy: -94.837 Base-Backbone interact. energy: 0.137 local terms energy: -107.303846 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -407.544523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.544523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.544523 (E_RNA) where: Base-Base interactions energy: -292.674 where: short stacking energy: -116.245 Base-Backbone interact. energy: -0.678 local terms energy: -114.191816 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -108.974855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.974855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.974855 (E_RNA) where: Base-Base interactions energy: -44.693 where: short stacking energy: -21.263 Base-Backbone interact. energy: -0.052 local terms energy: -64.230297 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -7.828 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: 6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -482.649190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.649190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.649190 (E_RNA) where: Base-Base interactions energy: -344.515 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.414 local terms energy: -137.719858 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -38.760 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -469.803041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.803041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.803041 (E_RNA) where: Base-Base interactions energy: -329.987 where: short stacking energy: -131.237 Base-Backbone interact. energy: -0.058 local terms energy: -141.852234 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -467.003846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.003846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.003846 (E_RNA) where: Base-Base interactions energy: -328.210 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.403 local terms energy: -138.390027 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -44.907 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: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -454.899572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.899572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.899572 (E_RNA) where: Base-Base interactions energy: -330.180 where: short stacking energy: -128.394 Base-Backbone interact. energy: -0.291 local terms energy: -124.428169 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -452.493406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.493406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.493406 (E_RNA) where: Base-Base interactions energy: -335.905 where: short stacking energy: -131.547 Base-Backbone interact. energy: -0.040 local terms energy: -116.612124 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -451.097712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.097712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.097712 (E_RNA) where: Base-Base interactions energy: -317.649 where: short stacking energy: -130.921 Base-Backbone interact. energy: -0.043 local terms energy: -133.405816 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -42.726 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: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -440.943966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.943966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.943966 (E_RNA) where: Base-Base interactions energy: -319.032 where: short stacking energy: -131.169 Base-Backbone interact. energy: -0.003 local terms energy: -122.593802 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -421.396906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.396906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.396906 (E_RNA) where: Base-Base interactions energy: -301.996 where: short stacking energy: -113.616 Base-Backbone interact. energy: -0.015 local terms energy: -119.686190 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -411.199641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.199641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.199641 (E_RNA) where: Base-Base interactions energy: -299.342 where: short stacking energy: -115.097 Base-Backbone interact. energy: -0.131 local terms energy: -111.726645 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -35.020 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: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -137.646346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.646346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.646346 (E_RNA) where: Base-Base interactions energy: -68.168 where: short stacking energy: -50.556 Base-Backbone interact. energy: 0.237 local terms energy: -70.780346 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -488.068836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.068836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.068836 (E_RNA) where: Base-Base interactions energy: -351.369 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.391 local terms energy: -136.309038 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -468.712871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.712871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.712871 (E_RNA) where: Base-Base interactions energy: -336.068 where: short stacking energy: -134.196 Base-Backbone interact. energy: -0.130 local terms energy: -132.933285 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -469.689955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.689955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.689955 (E_RNA) where: Base-Base interactions energy: -331.513 where: short stacking energy: -135.178 Base-Backbone interact. energy: -0.021 local terms energy: -138.155676 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -40.071 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: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -464.014188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.014188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.014188 (E_RNA) where: Base-Base interactions energy: -329.480 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.003 local terms energy: -134.530821 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -40.787 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: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -450.764944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.764944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.764944 (E_RNA) where: Base-Base interactions energy: -325.766 where: short stacking energy: -133.146 Base-Backbone interact. energy: -0.575 local terms energy: -124.424267 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -432.335352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.335352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.335352 (E_RNA) where: Base-Base interactions energy: -305.680 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.653 local terms energy: -126.002439 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -425.448730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.448730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.448730 (E_RNA) where: Base-Base interactions energy: -300.772 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.378 local terms energy: -126.086271 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -430.758274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.758274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.758274 (E_RNA) where: Base-Base interactions energy: -306.647 where: short stacking energy: -126.323 Base-Backbone interact. energy: -0.124 local terms energy: -123.987067 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -38.161 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: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -379.193993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.193993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.193993 (E_RNA) where: Base-Base interactions energy: -266.954 where: short stacking energy: -102.977 Base-Backbone interact. energy: -0.130 local terms energy: -112.109490 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -139.059717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.059717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.059717 (E_RNA) where: Base-Base interactions energy: -69.740 where: short stacking energy: -47.696 Base-Backbone interact. energy: 0.921 local terms energy: -70.551189 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: 1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -484.274700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.274700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.274700 (E_RNA) where: Base-Base interactions energy: -344.789 where: short stacking energy: -127.740 Base-Backbone interact. energy: -0.079 local terms energy: -139.406867 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -40.342 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: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -472.443522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.443522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.443522 (E_RNA) where: Base-Base interactions energy: -325.697 where: short stacking energy: -129.328 Base-Backbone interact. energy: -0.280 local terms energy: -146.632559 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -461.687803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.687803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.687803 (E_RNA) where: Base-Base interactions energy: -330.246 where: short stacking energy: -139.784 Base-Backbone interact. energy: -0.000 local terms energy: -131.441315 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -44.685 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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -463.599258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.599258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.599258 (E_RNA) where: Base-Base interactions energy: -324.775 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.001 local terms energy: -138.823926 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -457.210598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.210598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.210598 (E_RNA) where: Base-Base interactions energy: -320.761 where: short stacking energy: -129.669 Base-Backbone interact. energy: -0.003 local terms energy: -136.446453 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -440.427595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.427595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.427595 (E_RNA) where: Base-Base interactions energy: -309.380 where: short stacking energy: -125.579 Base-Backbone interact. energy: -0.004 local terms energy: -131.044260 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.669 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: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -440.172722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.172722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.172722 (E_RNA) where: Base-Base interactions energy: -311.809 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.640 local terms energy: -128.410845 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -422.446401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.446401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.446401 (E_RNA) where: Base-Base interactions energy: -303.193 where: short stacking energy: -116.994 Base-Backbone interact. energy: -0.002 local terms energy: -122.111966 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.861 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -346.441006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.441006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.441006 (E_RNA) where: Base-Base interactions energy: -243.318 where: short stacking energy: -104.795 Base-Backbone interact. energy: -0.087 local terms energy: -103.036590 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -28.478 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: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -109.405102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.405102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.405102 (E_RNA) where: Base-Base interactions energy: -47.245 where: short stacking energy: -35.871 Base-Backbone interact. energy: -1.675 local terms energy: -60.989692 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -5.633 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: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -481.314858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.314858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.314858 (E_RNA) where: Base-Base interactions energy: -345.871 where: short stacking energy: -131.372 Base-Backbone interact. energy: -0.010 local terms energy: -135.433645 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -470.096214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.096214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.096214 (E_RNA) where: Base-Base interactions energy: -334.721 where: short stacking energy: -136.480 Base-Backbone interact. energy: -0.750 local terms energy: -135.951472 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -469.878973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.878973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.878973 (E_RNA) where: Base-Base interactions energy: -336.084 where: short stacking energy: -134.012 Base-Backbone interact. energy: -1.360 local terms energy: -132.434824 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -459.822968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.822968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.822968 (E_RNA) where: Base-Base interactions energy: -327.515 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.074 local terms energy: -134.858459 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -429.821866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.821866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.821866 (E_RNA) where: Base-Base interactions energy: -305.350 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.026 local terms energy: -126.326488 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -459.369004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.369004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.369004 (E_RNA) where: Base-Base interactions energy: -328.068 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.200 local terms energy: -131.101546 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -439.650757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.650757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.650757 (E_RNA) where: Base-Base interactions energy: -312.239 where: short stacking energy: -123.350 Base-Backbone interact. energy: -0.243 local terms energy: -128.256914 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -396.337194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.337194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.337194 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -103.222 Base-Backbone interact. energy: 0.854 local terms energy: -112.874689 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -358.127317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.127317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.127317 (E_RNA) where: Base-Base interactions energy: -253.244 where: short stacking energy: -94.395 Base-Backbone interact. energy: 2.925 local terms energy: -107.807884 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -102.489949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.489949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.489949 (E_RNA) where: Base-Base interactions energy: -33.703 where: short stacking energy: -12.386 Base-Backbone interact. energy: -0.521 local terms energy: -69.238898 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -10.130 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: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -494.356728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.356728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.356728 (E_RNA) where: Base-Base interactions energy: -344.988 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.001 local terms energy: -149.367763 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -43.113 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: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -469.945916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.945916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.945916 (E_RNA) where: Base-Base interactions energy: -333.502 where: short stacking energy: -133.480 Base-Backbone interact. energy: -0.585 local terms energy: -136.396809 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -476.453469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.453469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.453469 (E_RNA) where: Base-Base interactions energy: -333.083 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.576 local terms energy: -142.793925 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -42.610 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: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -467.112173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.112173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.112173 (E_RNA) where: Base-Base interactions energy: -339.527 where: short stacking energy: -135.172 Base-Backbone interact. energy: 0.896 local terms energy: -128.571720 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -442.420627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.420627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.420627 (E_RNA) where: Base-Base interactions energy: -313.537 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.950 local terms energy: -129.657844 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -445.257729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.257729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.257729 (E_RNA) where: Base-Base interactions energy: -317.636 where: short stacking energy: -129.289 Base-Backbone interact. energy: -0.003 local terms energy: -127.618288 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -437.569939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.569939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.569939 (E_RNA) where: Base-Base interactions energy: -310.291 where: short stacking energy: -125.568 Base-Backbone interact. energy: -0.005 local terms energy: -127.274123 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -39.768 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: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -399.056289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.056289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.056289 (E_RNA) where: Base-Base interactions energy: -280.059 where: short stacking energy: -114.273 Base-Backbone interact. energy: -0.390 local terms energy: -119.311064 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -375.867416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.867416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.867416 (E_RNA) where: Base-Base interactions energy: -261.837 where: short stacking energy: -108.144 Base-Backbone interact. energy: 0.054 local terms energy: -115.141547 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -113.990293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.990293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.990293 (E_RNA) where: Base-Base interactions energy: -39.034 where: short stacking energy: -37.297 Base-Backbone interact. energy: -1.665 local terms energy: -73.291051 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: 4.940 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: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -482.414703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.414703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.414703 (E_RNA) where: Base-Base interactions energy: -336.207 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.260 local terms energy: -145.947320 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -43.986 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: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -473.299436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.299436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.299436 (E_RNA) where: Base-Base interactions energy: -338.559 where: short stacking energy: -129.909 Base-Backbone interact. energy: -0.004 local terms energy: -134.736244 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -468.258756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.258756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.258756 (E_RNA) where: Base-Base interactions energy: -324.974 where: short stacking energy: -126.007 Base-Backbone interact. energy: 0.005 local terms energy: -143.290147 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -458.698239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.698239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.698239 (E_RNA) where: Base-Base interactions energy: -321.507 where: short stacking energy: -125.589 Base-Backbone interact. energy: -0.000 local terms energy: -137.656568 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -442.301763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.301763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.301763 (E_RNA) where: Base-Base interactions energy: -321.403 where: short stacking energy: -129.844 Base-Backbone interact. energy: -0.458 local terms energy: -122.040760 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -440.108191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.108191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.108191 (E_RNA) where: Base-Base interactions energy: -321.099 where: short stacking energy: -127.495 Base-Backbone interact. energy: -0.003 local terms energy: -119.005845 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -440.570224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.570224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.570224 (E_RNA) where: Base-Base interactions energy: -320.120 where: short stacking energy: -122.086 Base-Backbone interact. energy: -0.015 local terms energy: -120.435117 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -36.288 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: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -434.838624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.838624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.838624 (E_RNA) where: Base-Base interactions energy: -315.622 where: short stacking energy: -120.293 Base-Backbone interact. energy: -0.143 local terms energy: -119.373819 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -391.407786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.407786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.407786 (E_RNA) where: Base-Base interactions energy: -284.325 where: short stacking energy: -111.440 Base-Backbone interact. energy: -0.379 local terms energy: -107.004673 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -8.775 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -116.369071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.369071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.369071 (E_RNA) where: Base-Base interactions energy: -44.323 where: short stacking energy: -21.856 Base-Backbone interact. energy: 0.570 local terms energy: -72.620196 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -12.437 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: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -493.256480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.256480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.256480 (E_RNA) where: Base-Base interactions energy: -348.781 where: short stacking energy: -132.387 Base-Backbone interact. energy: -0.073 local terms energy: -144.402694 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -474.105792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.105792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.105792 (E_RNA) where: Base-Base interactions energy: -334.333 where: short stacking energy: -138.521 Base-Backbone interact. energy: -0.116 local terms energy: -140.108875 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -484.582137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.582137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.582137 (E_RNA) where: Base-Base interactions energy: -345.079 where: short stacking energy: -136.330 Base-Backbone interact. energy: -0.125 local terms energy: -139.378045 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -460.213151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.213151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.213151 (E_RNA) where: Base-Base interactions energy: -327.503 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.013 local terms energy: -133.500780 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -456.094267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.094267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.094267 (E_RNA) where: Base-Base interactions energy: -340.870 where: short stacking energy: -133.864 Base-Backbone interact. energy: -0.343 local terms energy: -116.371977 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -445.540615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.540615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.540615 (E_RNA) where: Base-Base interactions energy: -315.637 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.445 local terms energy: -129.459089 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -416.423780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.423780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.423780 (E_RNA) where: Base-Base interactions energy: -308.163 where: short stacking energy: -120.056 Base-Backbone interact. energy: -0.004 local terms energy: -108.256671 where: bonds (distance) C4'-P energy: -3.596 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -443.156461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.156461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.156461 (E_RNA) where: Base-Base interactions energy: -312.972 where: short stacking energy: -126.870 Base-Backbone interact. energy: -0.004 local terms energy: -131.625299 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -404.401276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.401276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.401276 (E_RNA) where: Base-Base interactions energy: -288.358 where: short stacking energy: -117.109 Base-Backbone interact. energy: -0.304 local terms energy: -115.739595 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -35.469 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: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -99.990073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.990073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.990073 (E_RNA) where: Base-Base interactions energy: -35.859 where: short stacking energy: -24.024 Base-Backbone interact. energy: -0.533 local terms energy: -63.980838 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -485.034458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.034458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.034458 (E_RNA) where: Base-Base interactions energy: -346.282 where: short stacking energy: -130.255 Base-Backbone interact. energy: -0.078 local terms energy: -138.674848 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -478.657112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.657112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.657112 (E_RNA) where: Base-Base interactions energy: -335.701 where: short stacking energy: -123.020 Base-Backbone interact. energy: -0.445 local terms energy: -142.510654 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -40.863 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: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -458.722788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.722788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.722788 (E_RNA) where: Base-Base interactions energy: -327.364 where: short stacking energy: -133.076 Base-Backbone interact. energy: -0.000 local terms energy: -132.980050 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -468.273743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.273743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.273743 (E_RNA) where: Base-Base interactions energy: -331.965 where: short stacking energy: -124.128 Base-Backbone interact. energy: -0.072 local terms energy: -136.236964 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -457.921489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.921489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.921489 (E_RNA) where: Base-Base interactions energy: -338.941 where: short stacking energy: -130.843 Base-Backbone interact. energy: -0.120 local terms energy: -120.030238 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -445.535495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.535495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.535495 (E_RNA) where: Base-Base interactions energy: -316.868 where: short stacking energy: -126.779 Base-Backbone interact. energy: -1.155 local terms energy: -127.512335 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -38.509 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: 478 Temperature: 1.200000 Total energy: -428.559297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.559297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.559297 (E_RNA) where: Base-Base interactions energy: -303.806 where: short stacking energy: -114.219 Base-Backbone interact. energy: -0.098 local terms energy: -124.656127 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -34.500 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -417.770957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.770957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.770957 (E_RNA) where: Base-Base interactions energy: -309.495 where: short stacking energy: -120.323 Base-Backbone interact. energy: -0.456 local terms energy: -107.820654 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -37.398 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: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -410.100107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.100107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.100107 (E_RNA) where: Base-Base interactions energy: -300.007 where: short stacking energy: -114.592 Base-Backbone interact. energy: -1.029 local terms energy: -109.063974 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -115.163317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.163317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.163317 (E_RNA) where: Base-Base interactions energy: -46.286 where: short stacking energy: -25.580 Base-Backbone interact. energy: 1.367 local terms energy: -70.244296 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: 2.343 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: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -480.973528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.973528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.973528 (E_RNA) where: Base-Base interactions energy: -333.579 where: short stacking energy: -129.723 Base-Backbone interact. energy: -0.350 local terms energy: -147.044495 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -39.799 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: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -467.684441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.684441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.684441 (E_RNA) where: Base-Base interactions energy: -327.156 where: short stacking energy: -133.930 Base-Backbone interact. energy: -0.043 local terms energy: -140.485730 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -41.830 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: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -475.002026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.002026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.002026 (E_RNA) where: Base-Base interactions energy: -341.049 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.027 local terms energy: -133.925977 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -459.256124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.256124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.256124 (E_RNA) where: Base-Base interactions energy: -320.922 where: short stacking energy: -124.388 Base-Backbone interact. energy: -0.004 local terms energy: -138.329630 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -466.826356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.826356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.826356 (E_RNA) where: Base-Base interactions energy: -338.281 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.579 local terms energy: -127.966563 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -450.231518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.231518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.231518 (E_RNA) where: Base-Base interactions energy: -311.777 where: short stacking energy: -119.143 Base-Backbone interact. energy: 0.978 local terms energy: -139.432619 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -40.703 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: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -442.723571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.723571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.723571 (E_RNA) where: Base-Base interactions energy: -315.104 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.472 local terms energy: -127.147365 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -441.055525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.055525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.055525 (E_RNA) where: Base-Base interactions energy: -317.624 where: short stacking energy: -132.186 Base-Backbone interact. energy: -0.314 local terms energy: -123.563931 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -386.922411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.922411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.922411 (E_RNA) where: Base-Base interactions energy: -274.536 where: short stacking energy: -111.602 Base-Backbone interact. energy: 0.216 local terms energy: -112.601944 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -109.571264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.571264 (E_RNA) where: Base-Base interactions energy: -39.592 where: short stacking energy: -23.954 Base-Backbone interact. energy: -1.363 local terms energy: -70.568197 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: 0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -483.691134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.691134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.691134 (E_RNA) where: Base-Base interactions energy: -341.480 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.173 local terms energy: -142.586688 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -473.593635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.593635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.593635 (E_RNA) where: Base-Base interactions energy: -337.697 where: short stacking energy: -137.317 Base-Backbone interact. energy: -0.177 local terms energy: -135.719477 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -40.083 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: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -465.740627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.740627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.740627 (E_RNA) where: Base-Base interactions energy: -319.127 where: short stacking energy: -126.904 Base-Backbone interact. energy: -0.639 local terms energy: -145.974900 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -461.709192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.709192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.709192 (E_RNA) where: Base-Base interactions energy: -320.357 where: short stacking energy: -128.901 Base-Backbone interact. energy: 0.111 local terms energy: -141.635932 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -449.120040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.120040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.120040 (E_RNA) where: Base-Base interactions energy: -326.277 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.007 local terms energy: -122.836623 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -37.862 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: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -448.688434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.688434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.688434 (E_RNA) where: Base-Base interactions energy: -315.325 where: short stacking energy: -124.403 Base-Backbone interact. energy: -0.172 local terms energy: -133.191353 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -438.780706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.780706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.780706 (E_RNA) where: Base-Base interactions energy: -318.867 where: short stacking energy: -121.773 Base-Backbone interact. energy: -0.014 local terms energy: -119.900292 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -406.577872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.577872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.577872 (E_RNA) where: Base-Base interactions energy: -288.253 where: short stacking energy: -103.987 Base-Backbone interact. energy: -0.118 local terms energy: -118.207175 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -347.557472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.557472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.557472 (E_RNA) where: Base-Base interactions energy: -233.692 where: short stacking energy: -88.428 Base-Backbone interact. energy: 1.735 local terms energy: -115.600430 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -111.584453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.584453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.584453 (E_RNA) where: Base-Base interactions energy: -34.557 where: short stacking energy: -27.711 Base-Backbone interact. energy: -0.259 local terms energy: -77.343082 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: 2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -472.547046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.547046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.547046 (E_RNA) where: Base-Base interactions energy: -330.518 where: short stacking energy: -133.139 Base-Backbone interact. energy: -0.001 local terms energy: -142.028768 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -464.742400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.742400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.742400 (E_RNA) where: Base-Base interactions energy: -333.099 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.927 local terms energy: -130.715597 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -38.547 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: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -457.435815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.435815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.435815 (E_RNA) where: Base-Base interactions energy: -324.951 where: short stacking energy: -127.822 Base-Backbone interact. energy: -0.231 local terms energy: -132.253667 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -460.345905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.345905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.345905 (E_RNA) where: Base-Base interactions energy: -330.784 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.000 local terms energy: -131.787813 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -441.921048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.921048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.921048 (E_RNA) where: Base-Base interactions energy: -308.673 where: short stacking energy: -128.438 Base-Backbone interact. energy: -1.511 local terms energy: -131.736992 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -443.936737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.936737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.936737 (E_RNA) where: Base-Base interactions energy: -311.011 where: short stacking energy: -119.894 Base-Backbone interact. energy: -0.218 local terms energy: -133.008201 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -432.116060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.116060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.116060 (E_RNA) where: Base-Base interactions energy: -307.858 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.085 local terms energy: -124.173306 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -38.339 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: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -429.292287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.292287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.292287 (E_RNA) where: Base-Base interactions energy: -311.449 where: short stacking energy: -129.000 Base-Backbone interact. energy: 0.737 local terms energy: -118.580570 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -342.800307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.800307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.800307 (E_RNA) where: Base-Base interactions energy: -234.291 where: short stacking energy: -88.686 Base-Backbone interact. energy: -0.279 local terms energy: -109.672861 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -118.367848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.367848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.367848 (E_RNA) where: Base-Base interactions energy: -47.335 where: short stacking energy: -27.315 Base-Backbone interact. energy: -0.932 local terms energy: -70.322564 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -11.414 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: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -469.473905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.473905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.473905 (E_RNA) where: Base-Base interactions energy: -332.475 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.212 local terms energy: -137.243621 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -479.390849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.390849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.390849 (E_RNA) where: Base-Base interactions energy: -334.105 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.001 local terms energy: -145.285436 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -41.276 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: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -468.672244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.672244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.672244 (E_RNA) where: Base-Base interactions energy: -329.816 where: short stacking energy: -126.583 Base-Backbone interact. energy: -0.370 local terms energy: -138.485939 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -469.085485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.085485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.085485 (E_RNA) where: Base-Base interactions energy: -324.861 where: short stacking energy: -130.745 Base-Backbone interact. energy: -0.000 local terms energy: -144.224405 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -42.932 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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -433.101839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.101839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.101839 (E_RNA) where: Base-Base interactions energy: -311.780 where: short stacking energy: -119.031 Base-Backbone interact. energy: -1.375 local terms energy: -121.016872 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -426.517446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.517446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.517446 (E_RNA) where: Base-Base interactions energy: -307.303 where: short stacking energy: -121.991 Base-Backbone interact. energy: -0.600 local terms energy: -118.631313 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -444.173987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.173987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.173987 (E_RNA) where: Base-Base interactions energy: -321.427 where: short stacking energy: -126.514 Base-Backbone interact. energy: -0.236 local terms energy: -122.511423 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -415.163043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.163043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.163043 (E_RNA) where: Base-Base interactions energy: -293.575 where: short stacking energy: -115.504 Base-Backbone interact. energy: -0.160 local terms energy: -122.675091 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -298.283917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.283917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.283917 (E_RNA) where: Base-Base interactions energy: -199.723 where: short stacking energy: -79.725 Base-Backbone interact. energy: 0.354 local terms energy: -98.914445 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -25.847 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: 482 Temperature: 1.350000 Total energy: -113.613724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.613724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.613724 (E_RNA) where: Base-Base interactions energy: -40.816 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.326 local terms energy: -72.471532 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -484.232556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.232556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.232556 (E_RNA) where: Base-Base interactions energy: -337.941 where: short stacking energy: -136.455 Base-Backbone interact. energy: -0.002 local terms energy: -146.289790 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -43.669 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -478.712523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.712523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.712523 (E_RNA) where: Base-Base interactions energy: -339.124 where: short stacking energy: -136.810 Base-Backbone interact. energy: -0.047 local terms energy: -139.541820 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -44.837 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: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -472.953912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.953912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.953912 (E_RNA) where: Base-Base interactions energy: -320.272 where: short stacking energy: -131.387 Base-Backbone interact. energy: -0.001 local terms energy: -152.680866 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -43.917 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: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -449.138433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.138433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.138433 (E_RNA) where: Base-Base interactions energy: -325.798 where: short stacking energy: -125.293 Base-Backbone interact. energy: -0.155 local terms energy: -123.673895 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -457.630273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.630273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.630273 (E_RNA) where: Base-Base interactions energy: -330.862 where: short stacking energy: -127.229 Base-Backbone interact. energy: -0.023 local terms energy: -127.869521 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -440.515581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.515581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.515581 (E_RNA) where: Base-Base interactions energy: -312.455 where: short stacking energy: -113.745 Base-Backbone interact. energy: -0.414 local terms energy: -127.646167 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -37.176 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -427.429025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.429025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.429025 (E_RNA) where: Base-Base interactions energy: -304.198 where: short stacking energy: -113.976 Base-Backbone interact. energy: -0.109 local terms energy: -123.121908 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -408.939174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.939174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.939174 (E_RNA) where: Base-Base interactions energy: -299.780 where: short stacking energy: -117.056 Base-Backbone interact. energy: -0.171 local terms energy: -110.293766 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -306.783792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.783792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.783792 (E_RNA) where: Base-Base interactions energy: -198.107 where: short stacking energy: -75.747 Base-Backbone interact. energy: 0.020 local terms energy: -108.697786 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -20.528 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: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -118.313954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.313954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.313954 (E_RNA) where: Base-Base interactions energy: -38.301 where: short stacking energy: -38.620 Base-Backbone interact. energy: -0.118 local terms energy: -79.895358 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -478.063420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.063420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.063420 (E_RNA) where: Base-Base interactions energy: -338.438 where: short stacking energy: -134.472 Base-Backbone interact. energy: -0.073 local terms energy: -140.238245 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -474.511074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.511074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.511074 (E_RNA) where: Base-Base interactions energy: -327.186 where: short stacking energy: -133.536 Base-Backbone interact. energy: -0.001 local terms energy: -147.324471 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -482.140441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.140441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.140441 (E_RNA) where: Base-Base interactions energy: -336.096 where: short stacking energy: -146.387 Base-Backbone interact. energy: -0.008 local terms energy: -146.300438 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -436.011348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.011348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.011348 (E_RNA) where: Base-Base interactions energy: -303.776 where: short stacking energy: -124.454 Base-Backbone interact. energy: -0.005 local terms energy: -132.479704 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -450.863935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.863935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.863935 (E_RNA) where: Base-Base interactions energy: -319.458 where: short stacking energy: -125.389 Base-Backbone interact. energy: -0.004 local terms energy: -131.401994 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -43.375 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: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -445.758987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.758987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.758987 (E_RNA) where: Base-Base interactions energy: -316.236 where: short stacking energy: -127.528 Base-Backbone interact. energy: -0.043 local terms energy: -131.134586 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -430.239863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.239863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.239863 (E_RNA) where: Base-Base interactions energy: -305.456 where: short stacking energy: -113.568 Base-Backbone interact. energy: -0.202 local terms energy: -126.826077 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -424.943848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.943848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.943848 (E_RNA) where: Base-Base interactions energy: -304.436 where: short stacking energy: -122.886 Base-Backbone interact. energy: -0.046 local terms energy: -120.461661 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -302.460105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.460105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.460105 (E_RNA) where: Base-Base interactions energy: -205.157 where: short stacking energy: -84.154 Base-Backbone interact. energy: -0.217 local terms energy: -97.086226 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -120.491640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.491640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.491640 (E_RNA) where: Base-Base interactions energy: -37.542 where: short stacking energy: -29.442 Base-Backbone interact. energy: 0.243 local terms energy: -83.193012 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -3.789 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: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -482.768753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.768753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.768753 (E_RNA) where: Base-Base interactions energy: -341.252 where: short stacking energy: -129.902 Base-Backbone interact. energy: -1.168 local terms energy: -140.527357 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -475.283718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.283718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.283718 (E_RNA) where: Base-Base interactions energy: -328.442 where: short stacking energy: -131.602 Base-Backbone interact. energy: -0.017 local terms energy: -146.824870 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -469.970651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.970651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.970651 (E_RNA) where: Base-Base interactions energy: -331.784 where: short stacking energy: -133.349 Base-Backbone interact. energy: -0.078 local terms energy: -138.649123 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -456.475073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.475073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.475073 (E_RNA) where: Base-Base interactions energy: -335.875 where: short stacking energy: -134.996 Base-Backbone interact. energy: -0.098 local terms energy: -121.468579 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -462.608252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.608252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.608252 (E_RNA) where: Base-Base interactions energy: -334.293 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.025 local terms energy: -128.289502 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -40.565 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: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -444.123582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.123582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.123582 (E_RNA) where: Base-Base interactions energy: -328.462 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.261 local terms energy: -119.766912 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -436.841676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.841676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.841676 (E_RNA) where: Base-Base interactions energy: -307.655 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.003 local terms energy: -129.381833 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -421.077060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.077060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.077060 (E_RNA) where: Base-Base interactions energy: -302.717 where: short stacking energy: -118.938 Base-Backbone interact. energy: 1.260 local terms energy: -119.619427 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -37.067 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: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -301.910979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.910979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.910979 (E_RNA) where: Base-Base interactions energy: -203.919 where: short stacking energy: -80.768 Base-Backbone interact. energy: -0.062 local terms energy: -97.930550 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -110.829894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.829894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.829894 (E_RNA) where: Base-Base interactions energy: -21.696 where: short stacking energy: -17.812 Base-Backbone interact. energy: -0.940 local terms energy: -88.193787 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -477.705765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.705765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.705765 (E_RNA) where: Base-Base interactions energy: -334.674 where: short stacking energy: -135.586 Base-Backbone interact. energy: -0.244 local terms energy: -142.787608 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -40.669 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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -465.271467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.271467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.271467 (E_RNA) where: Base-Base interactions energy: -323.709 where: short stacking energy: -125.902 Base-Backbone interact. energy: -0.001 local terms energy: -142.531266 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -474.741947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.741947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.741947 (E_RNA) where: Base-Base interactions energy: -340.682 where: short stacking energy: -132.970 Base-Backbone interact. energy: -0.062 local terms energy: -133.998467 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -40.022 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: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -468.649796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.649796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.649796 (E_RNA) where: Base-Base interactions energy: -331.801 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.001 local terms energy: -136.847705 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -457.492742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.492742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.492742 (E_RNA) where: Base-Base interactions energy: -323.278 where: short stacking energy: -120.678 Base-Backbone interact. energy: -0.028 local terms energy: -134.911847 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -437.871903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.871903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.871903 (E_RNA) where: Base-Base interactions energy: -317.706 where: short stacking energy: -129.698 Base-Backbone interact. energy: -0.103 local terms energy: -120.062723 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -39.782 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: 486 Temperature: 1.200000 Total energy: -428.819987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.819987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.819987 (E_RNA) where: Base-Base interactions energy: -305.228 where: short stacking energy: -116.091 Base-Backbone interact. energy: -0.384 local terms energy: -123.208663 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -37.595 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: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -427.996526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.996526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.996526 (E_RNA) where: Base-Base interactions energy: -306.704 where: short stacking energy: -112.103 Base-Backbone interact. energy: -0.251 local terms energy: -121.799490 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -327.259928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.259928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.259928 (E_RNA) where: Base-Base interactions energy: -226.438 where: short stacking energy: -99.435 Base-Backbone interact. energy: -0.052 local terms energy: -100.769876 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -116.989844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.989844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.989844 (E_RNA) where: Base-Base interactions energy: -34.342 where: short stacking energy: -29.181 Base-Backbone interact. energy: -0.377 local terms energy: -82.271353 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -476.046488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.046488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.046488 (E_RNA) where: Base-Base interactions energy: -337.785 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.020 local terms energy: -138.240798 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -476.902691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.902691 (E_RNA) where: Base-Base interactions energy: -340.197 where: short stacking energy: -129.415 Base-Backbone interact. energy: 0.697 local terms energy: -137.407475 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -466.489891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.489891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.489891 (E_RNA) where: Base-Base interactions energy: -321.420 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.172 local terms energy: -144.898320 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -38.561 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: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -455.975932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.975932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.975932 (E_RNA) where: Base-Base interactions energy: -328.043 where: short stacking energy: -133.726 Base-Backbone interact. energy: -0.001 local terms energy: -128.692888 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -450.020846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.020846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.020846 (E_RNA) where: Base-Base interactions energy: -326.950 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.051 local terms energy: -123.020309 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -38.801 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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -440.096287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.096287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.096287 (E_RNA) where: Base-Base interactions energy: -309.059 where: short stacking energy: -123.045 Base-Backbone interact. energy: -0.014 local terms energy: -131.023204 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -37.819 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: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -435.737038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.737038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.737038 (E_RNA) where: Base-Base interactions energy: -307.551 where: short stacking energy: -118.907 Base-Backbone interact. energy: 0.551 local terms energy: -128.737101 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -427.571333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.571333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.571333 (E_RNA) where: Base-Base interactions energy: -301.909 where: short stacking energy: -115.743 Base-Backbone interact. energy: 0.976 local terms energy: -127.536066 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -314.193170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.193170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.193170 (E_RNA) where: Base-Base interactions energy: -213.165 where: short stacking energy: -90.980 Base-Backbone interact. energy: -0.122 local terms energy: -100.906796 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -119.368163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.368163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.368163 (E_RNA) where: Base-Base interactions energy: -55.236 where: short stacking energy: -20.420 Base-Backbone interact. energy: 0.404 local terms energy: -64.536481 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: 14.747 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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -477.569357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.569357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.569357 (E_RNA) where: Base-Base interactions energy: -338.461 where: short stacking energy: -130.280 Base-Backbone interact. energy: 0.380 local terms energy: -139.722395 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -476.023541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.023541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.023541 (E_RNA) where: Base-Base interactions energy: -331.280 where: short stacking energy: -129.187 Base-Backbone interact. energy: 1.145 local terms energy: -145.888965 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -38.719 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: 488 Temperature: 1.000000 Total energy: -470.731983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.731983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.731983 (E_RNA) where: Base-Base interactions energy: -335.376 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.000 local terms energy: -136.108044 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -454.557244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.557244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.557244 (E_RNA) where: Base-Base interactions energy: -324.181 where: short stacking energy: -124.564 Base-Backbone interact. energy: -0.001 local terms energy: -130.375276 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -41.041 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: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -449.518142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.518142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.518142 (E_RNA) where: Base-Base interactions energy: -316.243 where: short stacking energy: -122.401 Base-Backbone interact. energy: 0.535 local terms energy: -133.809994 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -461.834719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.834719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.834719 (E_RNA) where: Base-Base interactions energy: -326.753 where: short stacking energy: -127.428 Base-Backbone interact. energy: -0.239 local terms energy: -135.115174 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -433.645786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.645786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.645786 (E_RNA) where: Base-Base interactions energy: -313.506 where: short stacking energy: -123.781 Base-Backbone interact. energy: -0.027 local terms energy: -120.337626 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -413.831015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.831015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.831015 (E_RNA) where: Base-Base interactions energy: -295.397 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.021 local terms energy: -118.413626 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -324.761636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.761636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.761636 (E_RNA) where: Base-Base interactions energy: -216.538 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.790 local terms energy: -107.433596 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -116.698607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.698607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.698607 (E_RNA) where: Base-Base interactions energy: -32.690 where: short stacking energy: -29.214 Base-Backbone interact. energy: -1.053 local terms energy: -83.005375 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -484.628178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.628178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.628178 (E_RNA) where: Base-Base interactions energy: -343.890 where: short stacking energy: -132.847 Base-Backbone interact. energy: -0.090 local terms energy: -140.662927 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -478.690598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.690598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.690598 (E_RNA) where: Base-Base interactions energy: -340.785 where: short stacking energy: -126.170 Base-Backbone interact. energy: -0.008 local terms energy: -137.897268 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -37.914 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: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -476.908154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.908154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.908154 (E_RNA) where: Base-Base interactions energy: -341.720 where: short stacking energy: -139.045 Base-Backbone interact. energy: -0.037 local terms energy: -135.150921 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -456.415732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.415732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.415732 (E_RNA) where: Base-Base interactions energy: -328.304 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.623 local terms energy: -127.488701 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -36.237 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: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -461.455155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.455155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.455155 (E_RNA) where: Base-Base interactions energy: -329.847 where: short stacking energy: -133.922 Base-Backbone interact. energy: -0.017 local terms energy: -131.591235 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -39.598 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: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -444.060362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.060362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.060362 (E_RNA) where: Base-Base interactions energy: -316.793 where: short stacking energy: -126.679 Base-Backbone interact. energy: 0.342 local terms energy: -127.744099 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -445.325129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.325129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.325129 (E_RNA) where: Base-Base interactions energy: -323.425 where: short stacking energy: -122.887 Base-Backbone interact. energy: -0.001 local terms energy: -121.898262 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -40.233 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: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -281.603981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.603981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.603981 (E_RNA) where: Base-Base interactions energy: -177.206 where: short stacking energy: -78.929 Base-Backbone interact. energy: -0.096 local terms energy: -104.301987 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -387.490866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.490866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.490866 (E_RNA) where: Base-Base interactions energy: -272.642 where: short stacking energy: -102.912 Base-Backbone interact. energy: -0.321 local terms energy: -114.528098 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -30.658 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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -121.807665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.807665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.807665 (E_RNA) where: Base-Base interactions energy: -40.142 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.143 local terms energy: -81.522413 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -479.651208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.651208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.651208 (E_RNA) where: Base-Base interactions energy: -336.761 where: short stacking energy: -140.141 Base-Backbone interact. energy: -0.003 local terms energy: -142.886960 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -475.988551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.988551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.988551 (E_RNA) where: Base-Base interactions energy: -341.986 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.285 local terms energy: -133.943051 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -464.364817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.364817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.364817 (E_RNA) where: Base-Base interactions energy: -326.571 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.139 local terms energy: -137.655430 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -459.608297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.608297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.608297 (E_RNA) where: Base-Base interactions energy: -325.892 where: short stacking energy: -131.772 Base-Backbone interact. energy: -0.093 local terms energy: -134.540976 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -458.930681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.930681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.930681 (E_RNA) where: Base-Base interactions energy: -325.405 where: short stacking energy: -129.076 Base-Backbone interact. energy: 0.369 local terms energy: -133.894146 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -42.932 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: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -425.912445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.912445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.912445 (E_RNA) where: Base-Base interactions energy: -318.502 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.036 local terms energy: -107.848077 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -445.846485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.846485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.846485 (E_RNA) where: Base-Base interactions energy: -318.118 where: short stacking energy: -129.587 Base-Backbone interact. energy: -0.006 local terms energy: -127.723083 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -314.402168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.402168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.402168 (E_RNA) where: Base-Base interactions energy: -211.209 where: short stacking energy: -82.574 Base-Backbone interact. energy: -0.091 local terms energy: -103.102443 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -382.515195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.515195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.515195 (E_RNA) where: Base-Base interactions energy: -280.930 where: short stacking energy: -107.806 Base-Backbone interact. energy: -0.054 local terms energy: -101.530883 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -105.117203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.117203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.117203 (E_RNA) where: Base-Base interactions energy: -32.105 where: short stacking energy: -27.460 Base-Backbone interact. energy: -1.073 local terms energy: -71.939952 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -13.353 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: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -480.827901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.827901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.827901 (E_RNA) where: Base-Base interactions energy: -336.644 where: short stacking energy: -137.905 Base-Backbone interact. energy: -0.105 local terms energy: -144.079469 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -481.696017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.696017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.696017 (E_RNA) where: Base-Base interactions energy: -345.348 where: short stacking energy: -137.110 Base-Backbone interact. energy: -1.516 local terms energy: -134.831279 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -469.281080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.281080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.281080 (E_RNA) where: Base-Base interactions energy: -325.231 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.019 local terms energy: -144.030421 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -41.947 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: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -456.416767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.416767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.416767 (E_RNA) where: Base-Base interactions energy: -332.952 where: short stacking energy: -128.592 Base-Backbone interact. energy: -0.238 local terms energy: -123.226389 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -40.164 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: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -457.035973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.035973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.035973 (E_RNA) where: Base-Base interactions energy: -331.273 where: short stacking energy: -129.879 Base-Backbone interact. energy: -0.084 local terms energy: -125.679063 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -444.122756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.122756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.122756 (E_RNA) where: Base-Base interactions energy: -314.720 where: short stacking energy: -120.009 Base-Backbone interact. energy: -0.010 local terms energy: -129.393085 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -438.407894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.407894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.407894 (E_RNA) where: Base-Base interactions energy: -308.089 where: short stacking energy: -120.856 Base-Backbone interact. energy: -0.029 local terms energy: -130.311437 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -391.685314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.685314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.685314 (E_RNA) where: Base-Base interactions energy: -270.217 where: short stacking energy: -106.808 Base-Backbone interact. energy: -0.146 local terms energy: -121.322780 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -310.155949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.155949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.155949 (E_RNA) where: Base-Base interactions energy: -206.917 where: short stacking energy: -83.543 Base-Backbone interact. energy: -0.459 local terms energy: -102.780138 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -115.755569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.755569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.755569 (E_RNA) where: Base-Base interactions energy: -60.086 where: short stacking energy: -32.756 Base-Backbone interact. energy: -0.535 local terms energy: -55.134979 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -12.012 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: 4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -480.703507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.703507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.703507 (E_RNA) where: Base-Base interactions energy: -331.534 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.211 local terms energy: -148.996930 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -475.533068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.533068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.533068 (E_RNA) where: Base-Base interactions energy: -343.566 where: short stacking energy: -141.743 Base-Backbone interact. energy: -0.048 local terms energy: -133.211779 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -461.344576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.344576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.344576 (E_RNA) where: Base-Base interactions energy: -329.867 where: short stacking energy: -126.038 Base-Backbone interact. energy: -0.250 local terms energy: -131.227794 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -36.721 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: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -455.021328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.021328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.021328 (E_RNA) where: Base-Base interactions energy: -319.395 where: short stacking energy: -128.894 Base-Backbone interact. energy: -0.412 local terms energy: -135.214436 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -444.300837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.300837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.300837 (E_RNA) where: Base-Base interactions energy: -321.237 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.074 local terms energy: -122.990054 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -39.150 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: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -456.886451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.886451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.886451 (E_RNA) where: Base-Base interactions energy: -329.665 where: short stacking energy: -127.293 Base-Backbone interact. energy: -0.036 local terms energy: -128.260006 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -365.685983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.685983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.685983 (E_RNA) where: Base-Base interactions energy: -249.775 where: short stacking energy: -93.680 Base-Backbone interact. energy: -0.140 local terms energy: -115.771121 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -29.573 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: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -442.092522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.092522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.092522 (E_RNA) where: Base-Base interactions energy: -321.152 where: short stacking energy: -130.525 Base-Backbone interact. energy: -0.106 local terms energy: -121.124969 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -301.399280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.399280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.399280 (E_RNA) where: Base-Base interactions energy: -200.882 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.680 local terms energy: -99.837203 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -17.402 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: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -112.677973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.677973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.677973 (E_RNA) where: Base-Base interactions energy: -34.542 where: short stacking energy: -23.690 Base-Backbone interact. energy: -0.541 local terms energy: -77.595504 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: 4.332 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: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -491.306943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.306943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.306943 (E_RNA) where: Base-Base interactions energy: -340.527 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.002 local terms energy: -150.777959 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -465.237163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.237163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.237163 (E_RNA) where: Base-Base interactions energy: -327.835 where: short stacking energy: -126.505 Base-Backbone interact. energy: -0.008 local terms energy: -137.394733 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -40.051 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: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -471.631237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.631237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.631237 (E_RNA) where: Base-Base interactions energy: -344.449 where: short stacking energy: -137.068 Base-Backbone interact. energy: -0.010 local terms energy: -127.172359 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -464.959890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.959890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.959890 (E_RNA) where: Base-Base interactions energy: -334.093 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.159 local terms energy: -130.707918 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -39.250 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: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -447.724339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.724339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.724339 (E_RNA) where: Base-Base interactions energy: -317.504 where: short stacking energy: -123.809 Base-Backbone interact. energy: -0.018 local terms energy: -130.202002 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -38.496 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: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -445.752903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.752903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.752903 (E_RNA) where: Base-Base interactions energy: -317.709 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.025 local terms energy: -128.019253 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -42.848 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: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -341.587802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.587802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.587802 (E_RNA) where: Base-Base interactions energy: -241.631 where: short stacking energy: -98.474 Base-Backbone interact. energy: -0.329 local terms energy: -99.628107 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -431.124014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.124014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.124014 (E_RNA) where: Base-Base interactions energy: -298.903 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.002 local terms energy: -132.218502 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -304.024303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.024303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.024303 (E_RNA) where: Base-Base interactions energy: -201.417 where: short stacking energy: -76.483 Base-Backbone interact. energy: -0.371 local terms energy: -102.236430 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -111.362591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.362591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.362591 (E_RNA) where: Base-Base interactions energy: -39.705 where: short stacking energy: -26.471 Base-Backbone interact. energy: -1.029 local terms energy: -70.629135 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -6.035 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: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -490.492267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.492267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.492267 (E_RNA) where: Base-Base interactions energy: -355.845 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.099 local terms energy: -134.548094 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -42.729 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: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -469.011607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.011607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.011607 (E_RNA) where: Base-Base interactions energy: -337.463 where: short stacking energy: -135.190 Base-Backbone interact. energy: -0.045 local terms energy: -131.503740 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -463.453289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.453289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.453289 (E_RNA) where: Base-Base interactions energy: -321.555 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.001 local terms energy: -141.897556 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -465.465716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.465716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.465716 (E_RNA) where: Base-Base interactions energy: -331.968 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.014 local terms energy: -133.483733 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -37.405 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: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -450.690084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.690084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.690084 (E_RNA) where: Base-Base interactions energy: -320.037 where: short stacking energy: -130.880 Base-Backbone interact. energy: -0.078 local terms energy: -130.575657 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -457.630028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.630028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.630028 (E_RNA) where: Base-Base interactions energy: -317.212 where: short stacking energy: -123.322 Base-Backbone interact. energy: -0.415 local terms energy: -140.002714 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -425.452107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.452107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.452107 (E_RNA) where: Base-Base interactions energy: -301.695 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.011 local terms energy: -123.746162 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -32.310 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: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -338.716139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.716139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.716139 (E_RNA) where: Base-Base interactions energy: -228.280 where: short stacking energy: -95.659 Base-Backbone interact. energy: -0.325 local terms energy: -110.111771 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.056 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: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -282.854849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.854849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.854849 (E_RNA) where: Base-Base interactions energy: -177.995 where: short stacking energy: -77.327 Base-Backbone interact. energy: -0.947 local terms energy: -103.912760 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -119.198469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.198469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.198469 (E_RNA) where: Base-Base interactions energy: -35.211 where: short stacking energy: -23.599 Base-Backbone interact. energy: -0.989 local terms energy: -82.998901 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -487.237890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.237890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.237890 (E_RNA) where: Base-Base interactions energy: -342.793 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.185 local terms energy: -144.405470 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -479.650913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.650913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.650913 (E_RNA) where: Base-Base interactions energy: -345.635 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.187 local terms energy: -134.115313 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -457.978165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.978165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.978165 (E_RNA) where: Base-Base interactions energy: -322.837 where: short stacking energy: -120.366 Base-Backbone interact. energy: -0.083 local terms energy: -135.058601 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -442.116953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.116953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.116953 (E_RNA) where: Base-Base interactions energy: -309.086 where: short stacking energy: -115.765 Base-Backbone interact. energy: -0.066 local terms energy: -133.293767 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -443.669295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.669295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.669295 (E_RNA) where: Base-Base interactions energy: -313.768 where: short stacking energy: -118.005 Base-Backbone interact. energy: -0.021 local terms energy: -129.880205 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -38.184 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: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -443.278860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.278860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.278860 (E_RNA) where: Base-Base interactions energy: -311.638 where: short stacking energy: -124.528 Base-Backbone interact. energy: -0.160 local terms energy: -131.481360 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -41.292 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: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -438.255356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.255356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.255356 (E_RNA) where: Base-Base interactions energy: -313.934 where: short stacking energy: -129.803 Base-Backbone interact. energy: -0.065 local terms energy: -124.256170 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -345.561075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.561075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.561075 (E_RNA) where: Base-Base interactions energy: -236.577 where: short stacking energy: -98.527 Base-Backbone interact. energy: -0.006 local terms energy: -110.362681 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -250.280065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.280065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.280065 (E_RNA) where: Base-Base interactions energy: -155.512 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.223 local terms energy: -95.580382 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -110.869335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.869335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.869335 (E_RNA) where: Base-Base interactions energy: -33.135 where: short stacking energy: -28.765 Base-Backbone interact. energy: -1.337 local terms energy: -76.396986 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: 5.221 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: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -478.326941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.326941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.326941 (E_RNA) where: Base-Base interactions energy: -340.912 where: short stacking energy: -129.912 Base-Backbone interact. energy: -0.654 local terms energy: -136.761302 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -39.173 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: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -475.486469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.486469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.486469 (E_RNA) where: Base-Base interactions energy: -344.832 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.002 local terms energy: -131.153874 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -463.926716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.926716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.926716 (E_RNA) where: Base-Base interactions energy: -326.290 where: short stacking energy: -128.894 Base-Backbone interact. energy: -0.157 local terms energy: -137.480102 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -37.399 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: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -451.262007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.262007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.262007 (E_RNA) where: Base-Base interactions energy: -321.731 where: short stacking energy: -122.592 Base-Backbone interact. energy: 0.754 local terms energy: -130.285133 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -36.358 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: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -440.020061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.020061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.020061 (E_RNA) where: Base-Base interactions energy: -310.378 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.170 local terms energy: -129.471605 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -455.496771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.496771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.496771 (E_RNA) where: Base-Base interactions energy: -328.318 where: short stacking energy: -127.981 Base-Backbone interact. energy: -0.290 local terms energy: -126.888044 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -36.971 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -442.019955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.019955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.019955 (E_RNA) where: Base-Base interactions energy: -317.086 where: short stacking energy: -124.517 Base-Backbone interact. energy: -0.245 local terms energy: -126.379675 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -354.919115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.919115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.919115 (E_RNA) where: Base-Base interactions energy: -244.390 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.529 local terms energy: -110.162394 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -259.197769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.197769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.197769 (E_RNA) where: Base-Base interactions energy: -153.901 where: short stacking energy: -64.667 Base-Backbone interact. energy: -0.678 local terms energy: -104.619053 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -108.139156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.139156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.139156 (E_RNA) where: Base-Base interactions energy: -30.213 where: short stacking energy: -27.097 Base-Backbone interact. energy: 0.654 local terms energy: -78.579239 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: 5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -477.711890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.711890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.711890 (E_RNA) where: Base-Base interactions energy: -337.022 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.114 local terms energy: -142.345490 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -473.783262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.783262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.783262 (E_RNA) where: Base-Base interactions energy: -330.885 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.398 local terms energy: -142.500611 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -480.408918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.408918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.408918 (E_RNA) where: Base-Base interactions energy: -335.570 where: short stacking energy: -128.338 Base-Backbone interact. energy: -0.444 local terms energy: -144.395104 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -453.669702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.669702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.669702 (E_RNA) where: Base-Base interactions energy: -328.008 where: short stacking energy: -126.002 Base-Backbone interact. energy: -0.412 local terms energy: -125.250100 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -40.342 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: 497 Temperature: 1.100000 Total energy: -443.574446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.574446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.574446 (E_RNA) where: Base-Base interactions energy: -314.349 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.196 local terms energy: -129.029040 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -37.421 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: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -452.413178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.413178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.413178 (E_RNA) where: Base-Base interactions energy: -319.558 where: short stacking energy: -128.773 Base-Backbone interact. energy: -0.003 local terms energy: -133.161837 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -432.375823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.375823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.375823 (E_RNA) where: Base-Base interactions energy: -315.147 where: short stacking energy: -120.354 Base-Backbone interact. energy: -0.124 local terms energy: -117.104814 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -378.935743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.935743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.935743 (E_RNA) where: Base-Base interactions energy: -268.231 where: short stacking energy: -102.498 Base-Backbone interact. energy: -0.172 local terms energy: -110.613226 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -250.063225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.063225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.063225 (E_RNA) where: Base-Base interactions energy: -150.936 where: short stacking energy: -59.315 Base-Backbone interact. energy: 2.020 local terms energy: -101.221362 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -100.116943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.116943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.116943 (E_RNA) where: Base-Base interactions energy: -29.730 where: short stacking energy: -25.756 Base-Backbone interact. energy: 0.700 local terms energy: -71.783084 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: 7.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -483.500827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.500827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.500827 (E_RNA) where: Base-Base interactions energy: -332.480 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.044 local terms energy: -150.976620 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -44.395 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: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -464.939276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.939276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.939276 (E_RNA) where: Base-Base interactions energy: -339.128 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.012 local terms energy: -128.152381 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -472.221502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.221502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.221502 (E_RNA) where: Base-Base interactions energy: -322.759 where: short stacking energy: -132.861 Base-Backbone interact. energy: -0.217 local terms energy: -149.246110 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -43.191 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: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -454.311313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.311313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.311313 (E_RNA) where: Base-Base interactions energy: -321.573 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.102 local terms energy: -132.636670 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -453.051012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.051012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.051012 (E_RNA) where: Base-Base interactions energy: -325.558 where: short stacking energy: -120.691 Base-Backbone interact. energy: -0.113 local terms energy: -127.380363 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -444.702867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.702867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.702867 (E_RNA) where: Base-Base interactions energy: -320.209 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.318 local terms energy: -124.175710 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -443.788690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.788690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.788690 (E_RNA) where: Base-Base interactions energy: -315.057 where: short stacking energy: -127.994 Base-Backbone interact. energy: -0.015 local terms energy: -128.715986 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -41.962 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: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -395.489382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.489382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.489382 (E_RNA) where: Base-Base interactions energy: -277.629 where: short stacking energy: -118.564 Base-Backbone interact. energy: -0.049 local terms energy: -118.497973 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -249.965437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.965437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.965437 (E_RNA) where: Base-Base interactions energy: -156.336 where: short stacking energy: -64.509 Base-Backbone interact. energy: -0.707 local terms energy: -92.922478 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -11.872 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: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -121.243124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.243124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.243124 (E_RNA) where: Base-Base interactions energy: -43.232 where: short stacking energy: -33.810 Base-Backbone interact. energy: -0.208 local terms energy: -77.802920 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -488.632511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.632511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.632511 (E_RNA) where: Base-Base interactions energy: -345.372 where: short stacking energy: -143.055 Base-Backbone interact. energy: -0.001 local terms energy: -143.275968 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -478.660414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.660414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.660414 (E_RNA) where: Base-Base interactions energy: -337.847 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.001 local terms energy: -140.812127 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -462.632095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.632095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.632095 (E_RNA) where: Base-Base interactions energy: -329.605 where: short stacking energy: -135.366 Base-Backbone interact. energy: -0.005 local terms energy: -133.021647 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -466.424683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.424683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.424683 (E_RNA) where: Base-Base interactions energy: -330.841 where: short stacking energy: -134.760 Base-Backbone interact. energy: -0.002 local terms energy: -136.177124 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -451.307187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.307187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.307187 (E_RNA) where: Base-Base interactions energy: -323.308 where: short stacking energy: -125.576 Base-Backbone interact. energy: -0.005 local terms energy: -127.993992 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -441.080592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.080592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.080592 (E_RNA) where: Base-Base interactions energy: -317.517 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.111 local terms energy: -123.453060 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -433.817720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.817720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.817720 (E_RNA) where: Base-Base interactions energy: -305.180 where: short stacking energy: -123.602 Base-Backbone interact. energy: -0.150 local terms energy: -128.487425 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -37.385 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: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -372.549385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.549385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.549385 (E_RNA) where: Base-Base interactions energy: -274.885 where: short stacking energy: -109.254 Base-Backbone interact. energy: -0.103 local terms energy: -97.561011 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -31.379 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: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -266.670266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.670266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.670266 (E_RNA) where: Base-Base interactions energy: -171.978 where: short stacking energy: -71.927 Base-Backbone interact. energy: -0.406 local terms energy: -94.286856 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -127.536991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.536991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.536991 (E_RNA) where: Base-Base interactions energy: -47.615 where: short stacking energy: -27.093 Base-Backbone interact. energy: 0.822 local terms energy: -80.743793 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: 4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -468.824659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.824659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.824659 (E_RNA) where: Base-Base interactions energy: -336.075 where: short stacking energy: -137.382 Base-Backbone interact. energy: -0.126 local terms energy: -132.903401 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -478.502781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.502781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.502781 (E_RNA) where: Base-Base interactions energy: -338.068 where: short stacking energy: -137.437 Base-Backbone interact. energy: -0.790 local terms energy: -139.644886 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -455.314258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.314258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.314258 (E_RNA) where: Base-Base interactions energy: -321.441 where: short stacking energy: -129.098 Base-Backbone interact. energy: -0.004 local terms energy: -133.868582 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -458.067520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.067520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.067520 (E_RNA) where: Base-Base interactions energy: -321.618 where: short stacking energy: -130.602 Base-Backbone interact. energy: 0.385 local terms energy: -137.878809 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -467.527586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.527586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.527586 (E_RNA) where: Base-Base interactions energy: -338.371 where: short stacking energy: -129.685 Base-Backbone interact. energy: -0.122 local terms energy: -129.034174 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -448.848808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.848808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.848808 (E_RNA) where: Base-Base interactions energy: -317.338 where: short stacking energy: -118.142 Base-Backbone interact. energy: -0.915 local terms energy: -130.595343 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -426.722591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.722591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.722591 (E_RNA) where: Base-Base interactions energy: -312.847 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.078 local terms energy: -114.784986 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -352.488773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.488773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.488773 (E_RNA) where: Base-Base interactions energy: -254.054 where: short stacking energy: -94.366 Base-Backbone interact. energy: -0.076 local terms energy: -98.358840 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -297.316288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.316288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.316288 (E_RNA) where: Base-Base interactions energy: -193.852 where: short stacking energy: -76.569 Base-Backbone interact. energy: -0.102 local terms energy: -103.362081 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -24.535 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: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -130.276867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.276867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.276867 (E_RNA) where: Base-Base interactions energy: -56.683 where: short stacking energy: -32.991 Base-Backbone interact. energy: -0.442 local terms energy: -73.151785 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)